3D structure for 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine (DB03865)

445843
  -OEChem-10051720233D

43 46  0     0  0  0  0  0  0999 V2000
   -5.4176   -2.7103   -0.6339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.9732    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.3711   -0.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220   -0.9718    0.2041 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.6957    1.2007    0.8859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.8802   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    0.7463    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.4812   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.2724   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    1.5955    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.9046    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.3376   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -1.5624   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    0.7400   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -0.1683    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    2.6107   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -1.3818   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   -0.2137    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    2.0777   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    3.0130   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    0.0243    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -0.4561    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -0.8863   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -1.3741    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222   -1.8044   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -2.0483    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    2.6180    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -1.1122   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    1.8680    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -2.5024   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    3.3618   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7361    2.4096   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    4.0541   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    0.0604    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.7081   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -1.5148    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -1.5643    2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -2.3296   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -2.7632    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1063   -0.8163    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8890   -1.8859   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1128    2.0034    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872    1.3194    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  2  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  9  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 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB03865

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=C2)C2=CC=CC(=C2O)C2=CC=CC=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1

> <INCHI_KEY>
FEKRWNWZMOSVBX-UHFFFAOYSA-O

> <FORMULA>
C21H17ClN3O

> <MOLECULAR_WEIGHT>
362.832

> <EXACT_MASS>
362.106014888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948560749105393

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74149680955791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(6-chloro-2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-indol-5-yl)methylidene]azanium

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
3.9732921997274913

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.802339527247891

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.268178370828773

> <JCHEM_PKA_STRONGEST_BASIC>
10.062519407113692

> <JCHEM_POLAR_SURFACE_AREA>
87.63000000000001

> <JCHEM_REFRACTIVITY>
116.5526

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine (DB03865)

Structure for 6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine (DB03865)