3D structure for {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid (DB03154)

446662
  -OEChem-10051720103D

34 35  0     0  0  0  0  0  0999 V2000
   -4.4154    1.2386    0.5550 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    1.1023    0.6194 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    0.9470   -1.7161 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647   -0.7122   -0.8366 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -0.7551   -0.8950 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    0.9789   -1.6552 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    1.6293   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    0.2819    1.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    1.7757   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    2.3420    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    2.4092    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    0.3777    1.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.5470   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -1.8215    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.5484   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -0.5669   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    0.0760   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.0668   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.1275   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0994   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -2.4352    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -2.4444    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339   -1.8017    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315   -1.8200    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    1.0577   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.0483   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -3.4143    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -3.4237    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -2.2977    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -2.3224    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185    2.2771    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732    0.6871    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.3533    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    3.0217    1.4829 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 19  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 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03154

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC2=CC(=CC=C2C=C1)C(F)(F)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)

> <INCHI_KEY>
VHKBLEYUHBIBNR-UHFFFAOYSA-N

> <FORMULA>
C12H10F4O6P2

> <MOLECULAR_WEIGHT>
388.1453

> <EXACT_MASS>
387.988873896

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3427806098435524

> <JCHEM_AVERAGE_POLARIZABILITY>
28.238167145713238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({7-[difluoro(phosphono)methyl]naphthalen-2-yl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.6331047086666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.7921240594590009

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.19006426658332315

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
75.95199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-01 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 {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid (DB03154)

Structure for {[7-(Difluoro-Phosphono-Methyl)-Naphthalen-2-Yl]-Difluoro-Methyl}-Phosphonic Acid (DB03154)