3D structure for 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide (DB07694)

5119267
  -OEChem-10051721073D

27 28  0     0  0  0  0  0  0999 V2000
    4.5624    2.7427   -1.1403 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -2.4742    1.2353 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -2.5022   -1.5373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    2.6057    1.3474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    0.0815    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7356    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    0.3346   -0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.2707   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.3035    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.6436    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -0.8582    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.3362   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -1.0823   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    0.8368    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    1.2727   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -0.9217    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    0.1437    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.1983    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248   -0.7210   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    0.4194   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    1.1873   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -1.7183    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    2.2146   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    1.4436    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -1.3174   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    0.6890   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    0.9056   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07694

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(Br)C=C(NC(=O)C2=CC(Cl)=CC=C2Cl)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)

> <INCHI_KEY>
IFLWCZRMFPKYBN-UHFFFAOYSA-N

> <FORMULA>
C13H7Br2Cl2NO2

> <MOLECULAR_WEIGHT>
439.914

> <EXACT_MASS>
436.822059181

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6575187636767056

> <JCHEM_AVERAGE_POLARIZABILITY>
32.60310882509148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.507159903333333

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.520673931563142

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.716728672375622

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2537096616209435

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
88.42759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-04 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 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide (DB07694)

Structure for 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide (DB07694)