3D structure for 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (DB07585)

24798742
  -OEChem-10051721053D

30 33  0     0  0  0  0  0  0999 V2000
   -0.7880    2.7225   -0.3702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -0.2949    0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -0.9249   -1.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.6126    0.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -2.0033    0.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    0.7509   -0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -1.5710    0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.3096    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -0.9010   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.1677    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -0.4856   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548    0.4506    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -0.6979    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.2171   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.2896   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9144   -0.2330   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    1.6120   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086    1.9126   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -2.3541    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.5088    2.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    0.9284    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271   -0.6188   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -1.9941   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    1.4119    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282    2.1122    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -1.6233   -1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3926   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    0.6740   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    2.8473   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -3.4071    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07585

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CNC2=C1C(=NC=N2)N1CCC2=C(C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)

> <INCHI_KEY>
YFFJXGRXFASBDL-UHFFFAOYSA-N

> <FORMULA>
C12H11ClN6

> <MOLECULAR_WEIGHT>
274.709

> <EXACT_MASS>
274.073372089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5960452011483395

> <JCHEM_AVERAGE_POLARIZABILITY>
26.86035770399255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.2411687176666664

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.078123379594535

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.006621590692236

> <JCHEM_PKA_STRONGEST_BASIC>
6.647297118429483

> <JCHEM_POLAR_SURFACE_AREA>
73.49000000000001

> <JCHEM_REFRACTIVITY>
73.651

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 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 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (DB07585)

Structure for 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine (DB07585)