3D structure for (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (DB07516)

17749729
  -OEChem-10051721043D

26 26  0     0  0  0  0  0  0999 V2000
   -3.7102   -2.2176    0.8391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.2824   -0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049    0.5822    0.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    2.6055    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    1.4041   -1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.3823   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -1.1982   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.0076   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.0047    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.7751    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149   -0.2373    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -0.6670    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    1.1526    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808   -1.3782   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087   -0.9332    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107    0.3143    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    1.4596   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    1.5347   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -2.0865    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    2.8578    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721   -0.7217    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.2446    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.7502    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -2.3299   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -0.2485    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    3.3830   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-

> <INCHI_KEY>
IBJDCVXDXGFGIO-FKTQTOOFSA-N

> <FORMULA>
C12H9ClO4

> <MOLECULAR_WEIGHT>
252.65

> <EXACT_MASS>
252.018936483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0007885190977455

> <JCHEM_AVERAGE_POLARIZABILITY>
23.754817614512636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.9586458086666665

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.045116972093213

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.053739984941277

> <JCHEM_PKA_STRONGEST_BASIC>
-6.760225336642032

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
65.42630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (DB07516)

Structure for (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (DB07516)