3D structure for 2',6'-Dichloro-Biphenyl-2,6-Diol (DB03259)

446948
  -OEChem-10051720123D

24 25  0     0  0  0  0  0  0999 V2000
    0.8460    2.7402   -0.1736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8476   -2.7408   -0.1705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    0.0013    2.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087    0.0012    1.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -0.0007   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.0002   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    0.0003    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.0015   -1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.2080   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -1.2080   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    0.0003    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695   -0.0015   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.0006   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    1.2084    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -1.2073    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.0009    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.0021   -2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.0021   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -0.0005   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    2.1406    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -2.1391    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.0013    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    0.0011    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904    0.0019    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03259

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H

> <INCHI_KEY>
MCZUCSAAGDCHHN-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl2O2

> <MOLECULAR_WEIGHT>
255.097

> <EXACT_MASS>
253.990134914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012005527719280217

> <JCHEM_AVERAGE_POLARIZABILITY>
23.635727686023404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2',6'-dichloro-[1,1'-biphenyl]-2,3-diol

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.221429887333333

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.37732079222319

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.91559314554045

> <JCHEM_PKA_STRONGEST_BASIC>
-6.306919951615971

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
64.7656

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-02 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 2',6'-Dichloro-Biphenyl-2,6-Diol (DB03259)

Structure for 2',6'-Dichloro-Biphenyl-2,6-Diol (DB03259)