3D structure for 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine (DB04114)

5288588
  -OEChem-10051720283D

40 43  0     1  0  0  0  0  0999 V2000
    5.7789    0.3664   -1.3551 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    1.4896   -0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390   -1.8397    1.9789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.1230    1.4938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7961    1.7759    0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7149    1.1755    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -1.1497    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    2.2455   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    0.1503    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.5597   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    1.2390    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.7689   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -0.7134    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.5372   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -0.4772    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.6507   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328   -1.9767   -2.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.3330    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    0.8862   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -1.0751    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.0367   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -0.4933    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    2.6364    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    0.9716    1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421    1.8860    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -1.5600    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -1.9925    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463    3.1623    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    2.4963   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    1.1623   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -2.4094   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -1.0857   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -2.6841   -3.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -2.4728   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -1.1257   -3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -2.0756    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -2.4726    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152   -2.2151    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    1.7552   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -1.7474    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC3=C(C(N)=C4C=CC(Cl)=CC4=N3)[C@]([H])(CC(CC)=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1

> <INCHI_KEY>
QTPHSDHUHXUYFE-NWDGAFQWSA-N

> <FORMULA>
C18H19ClN2

> <MOLECULAR_WEIGHT>
298.81

> <EXACT_MASS>
298.123676325

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9210814451098531

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8985662412379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.113078596333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.067118908431956

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
88.4385

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine (DB04114)

Structure for 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine (DB04114)