3D structure for 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid (DB07510)

23636976
  -OEChem-10051721043D

26 26  0     0  0  0  0  0  0999 V2000
   -6.1893    0.7246   -0.0560 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    2.2059   -0.3268 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.9899    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.6137   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -0.8832    1.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -1.7148   -0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.4024    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    0.8660    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -1.2899   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.8066    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405    1.2467    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216   -0.9093   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    0.3591   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.2606   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -0.0580   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    0.9220   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.6321   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -0.7767    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900    1.5742    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -2.2805   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    2.2311    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701   -1.5995   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    1.2837   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -1.0932    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    2.4657   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -1.8035    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07510

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(\O)=C(\F)/C=C/C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-

> <INCHI_KEY>
CPZFGNOKCMJZFO-BTHQEHEQSA-N

> <FORMULA>
C12H8F2O4

> <MOLECULAR_WEIGHT>
254.1863

> <EXACT_MASS>
254.039065154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0084436002316928

> <JCHEM_AVERAGE_POLARIZABILITY>
21.390816358972586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.640005005

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.069502268149806

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8119578932134717

> <JCHEM_PKA_STRONGEST_BASIC>
-7.188107461747915

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
61.05430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 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 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid (DB07510)

Structure for 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid (DB07510)