3D structure for 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium (DB08150)

42627562
  -OEChem-10051721153D

45 48  0     0  0  0  0  0  0999 V2000
    6.8766   -2.0549    1.2926 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.7502   -0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.9634    0.8002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6641    1.5379    0.7022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370   -2.0805   -0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.1410    0.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992    1.2701   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2006    2.0966   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -0.1244   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    2.1160   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -0.0908    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.1750   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    0.3675   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    0.5376    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.6947   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    0.9967    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924   -1.0109   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -0.8118    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -1.9438   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    0.2477    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -1.7601   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763    1.2810    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380   -1.1308    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -2.7781   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.6713   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    3.1276   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.6920    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -0.6959   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    2.7143    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    2.6064   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.1200    0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.3059    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    2.1752   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.7202   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    1.3843    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    2.1987    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    2.8472    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    2.0712    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -1.5149   -1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -2.2169   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3007    0.7517    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -2.8330   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    2.1030    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1758   -2.4454   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -3.8036   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  2  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 45  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB08150

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[NH3+]C1(CC2=CC=C(Cl)C=C2)CCN(CC1)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1

> <INCHI_KEY>
RZIDZIGAXXNODG-UHFFFAOYSA-O

> <FORMULA>
C18H21ClN5

> <MOLECULAR_WEIGHT>
342.846

> <EXACT_MASS>
342.148548404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7372228556714584

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96087479338802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-aminium

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
2.9705864009999985

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.590270146422252

> <JCHEM_PKA_STRONGEST_BASIC>
9.849636382853449

> <JCHEM_POLAR_SURFACE_AREA>
72.45

> <JCHEM_REFRACTIVITY>
109.24010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 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 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium (DB08150)

Structure for 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium (DB08150)