3D structure for [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid (DB07263)

24808499
  -OEChem-10051720593D

48 50  0     1  0  0  0  0  0999 V2000
   -2.8845    0.8315    2.4181 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992   -0.2327   -0.9907 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -2.4619   -0.1001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   -0.8520    1.3503 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    1.6702    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618   -0.6483   -0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.8680   -2.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389    1.2358   -0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.2914   -0.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7778   -1.2737    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -1.2593    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.6622   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.1781    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -0.3858    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -2.1201   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.2340    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    1.9770    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -0.3732    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -2.1075   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -1.2552    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -0.4547   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -1.2092    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379   -0.7946   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0238   -1.5489    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486    1.7438   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    2.9763    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -1.3415   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    2.5100   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669    3.7423    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    3.5091   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -0.4065   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190   -2.3039    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -1.0481    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.2692    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416   -2.8025   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -2.7824   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.0264   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.3657    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4277   -0.6321   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -1.9702    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    1.0019   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    3.1692    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -1.6046   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    2.3324   -2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    4.5188    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    4.1051   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -0.1759   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887   -0.4343   -3.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  1  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07263

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CC1=CC(Br)=C(C=C1)C(F)(F)P(O)(O)=O)(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1

> <INCHI_KEY>
WDTMVBQZDFMOIK-GOSISDBHSA-N

> <FORMULA>
C22H18BrF2O4P

> <MOLECULAR_WEIGHT>
495.25

> <EXACT_MASS>
494.009414633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5963175960266551

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35950414447218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
5.463567018

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.13159164041449

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4903752892488852

> <JCHEM_PKA_STRONGEST_BASIC>
-7.587724992495496

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
114.79790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid (DB07263)

Structure for [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid (DB07263)