3D structure for 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM (DB08096)

6852209
  -OEChem-10051721143D

43 46  0     0  0  0  0  0  0999 V2000
   -5.1742   -2.8312    0.1679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    1.3681   -1.5139 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -0.8558    1.6034 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.4829   -0.4092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    1.3102    0.3609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.6168   -0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.3028   -0.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    2.5742    0.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    1.4057    0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    0.4360   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    0.0883   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.8066   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    1.5403    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -2.8452    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    2.6384    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    1.4273    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -0.2142   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    0.3065    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118   -1.1455    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037    1.1372   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8370   -0.7198    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290    1.5627   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.2979   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.8333    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456    0.6342   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792   -0.8094   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.9406    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   -1.9285   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -2.0724   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -1.7631   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -1.6147   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -2.5954    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -3.8302   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -2.9155    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    3.5583    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    2.3175    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.8896   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6411   -1.4305    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3707    2.6159   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775    0.9654    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   -0.7999   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.8120    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488   -2.7907   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08096

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(NC2=CC=CC=C2Cl)=NC2=C1N=C(NC1=C(F)C=CC=C1F)N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)

> <INCHI_KEY>
ZWKOUFZHPNIQSH-UHFFFAOYSA-N

> <FORMULA>
C19H15ClF2N6

> <MOLECULAR_WEIGHT>
400.812

> <EXACT_MASS>
400.101478627

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0021073133100450257

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38058486856571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N8-(2-chlorophenyl)-N2-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.416275841

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.449707480081877

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.674851861390007

> <JCHEM_PKA_STRONGEST_BASIC>
1.387516108410567

> <JCHEM_POLAR_SURFACE_AREA>
67.66

> <JCHEM_REFRACTIVITY>
102.86

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 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 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM (DB08096)

Structure for 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM (DB08096)