3D structure for [(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid (DB04204)

446665
  -OEChem-10051720303D

50 51  0     0  0  0  0  0  0999 V2000
   -7.9424    1.1075   -0.0186 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420   -1.1083    0.0026 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9440   -1.0834   -1.0220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871   -1.0112    1.1527 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368    1.0541   -1.0609 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953    1.0420    1.1153 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4528    1.7645    1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5308    0.9062    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623   -1.7263    1.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.9013    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5790    1.8914   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698   -1.9257   -1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.1000   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.1019   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   -1.2217   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    1.2196   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352   -1.0436   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    1.0420   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968   -0.9605    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    0.9927    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -0.9614   -1.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    0.9267   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8043   -0.7133   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.7130   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813   -0.7954    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.8281    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -0.7962   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    0.7622   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2846   -0.5357    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.5359    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    0.6664   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    0.7164    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -0.6658    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.7206   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -1.8217   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -1.8183    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    1.7934   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    1.8417    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -1.0204    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    1.0787    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -1.0220   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    0.9608   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.7289    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    0.7880    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -0.7300   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    0.6700   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6653    2.7046    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1173    1.6918    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -2.6611    1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -1.6877    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  2  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  2 30  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 39  1  0  0  0  0
 20 26  1  0  0  0  0
 20 40  1  0  0  0  0
 21 27  2  0  0  0  0
 21 41  1  0  0  0  0
 22 28  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04204

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC=C(CCCCC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)

> <INCHI_KEY>
SRHSAABKYJDBDV-UHFFFAOYSA-N

> <FORMULA>
C18H20F4O6P2

> <MOLECULAR_WEIGHT>
470.2889

> <EXACT_MASS>
470.067124216

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.342774843691547

> <JCHEM_AVERAGE_POLARIZABILITY>
40.057234931795904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.970145901333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.7921304132912755

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.19007062041611184

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
103.04200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 [(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid (DB04204)

Structure for [(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid (DB04204)