3D structure for 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile (DB08459)

16045340
  -OEChem-10051721213D

40 43  0     0  0  0  0  0  0999 V2000
   -3.9020   -3.0734   -1.0660 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -1.1005   -3.1584 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    2.1856    1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -2.4162    0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    2.6195    1.8428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    2.3759    1.8771 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140    2.1708    0.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -3.2312    2.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.7735    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447    2.6180   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543    3.0439    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    2.3723    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    2.6894   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    0.9593    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -0.1214    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.3726    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    0.8001   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    2.4800   -2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.5374   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -0.4512   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    2.2379   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -2.2991    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -2.6676    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -1.8166   -1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -2.5498    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -1.6987   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -2.0653   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -2.9252    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    4.0750    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    2.9426   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    2.6664    2.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    2.8759   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    0.0070    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.6428   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    2.5023   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -0.5634   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    2.0791   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -3.0430    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -1.5448   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -1.9717   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 21  2  0  0  0  0
  8 28  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08459

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC(OC2=C(Cl)C=CC(OCC3=NNC4=NC=CC=C34)=C2)=CC(=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)

> <INCHI_KEY>
SVMHTBVIPYVDIL-UHFFFAOYSA-N

> <FORMULA>
C20H12Cl2N4O2

> <MOLECULAR_WEIGHT>
411.241

> <EXACT_MASS>
410.033731062

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00021411688227823895

> <JCHEM_AVERAGE_POLARIZABILITY>
39.685351218246076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-5-[2-chloro-5-({1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)phenoxy]benzonitrile

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.658843782333332

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.666848849095024

> <JCHEM_PKA_STRONGEST_BASIC>
1.0771386269223868

> <JCHEM_POLAR_SURFACE_AREA>
83.82000000000001

> <JCHEM_REFRACTIVITY>
105.99440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-03 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 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile (DB08459)

Structure for 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile (DB08459)