3D structure for 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE (DB07787)

448890
  -OEChem-10051721093D

53 56  0     1  0  0  0  0  0999 V2000
   -7.6833   -1.5532    0.7181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967    3.0472   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5528    0.9604    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    0.7801    0.5293 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6360    0.7260   -0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982    1.9699   -0.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    0.8263    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    1.0114    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    0.6936   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.5020   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    1.1229    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859    0.7486    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    0.0120    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.6512   -1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -0.7297   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -0.2206   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -0.4795   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594    1.9801   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843   -0.4267    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402   -1.5022   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    0.8409    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -1.7390   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3753    0.8715    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942   -1.5942    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244   -2.9041   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962   -1.7214   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9432    0.6218   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -2.8319    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3976   -0.6594   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    0.0392    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    1.7883    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.2043    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    1.9480    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -0.2612   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.4944   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.5302   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -1.3519    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    1.1191    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    2.0884    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.0636    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.6839    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    1.5041   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.2249   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -1.5316   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749   -2.3604   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    1.8535    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -1.8667   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574    2.8754   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -3.8681   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514   -2.7197   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453    1.4489   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -3.7374    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536   -0.8301   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 21 27  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07787

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PNPFDRCIGCUCMN-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
FC1=C2C(=O)NC(=O)N(CCCCN3CCC(=CC3)C3=CC=CC=C3)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)

> <INCHI_KEY>
PNPFDRCIGCUCMN-UHFFFAOYSA-N

> <FORMULA>
C23H24FN3O2

> <MOLECULAR_WEIGHT>
393.454

> <EXACT_MASS>
393.185255232

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.975010663202018

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82429222293558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.963791433171173

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.362512876398737

> <JCHEM_PKA_STRONGEST_BASIC>
8.753730166331767

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
112.11910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE (DB07787)

Structure for 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE (DB07787)