3D structure for 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE (DB06833)

16122612
  -OEChem-10051720513D

53 56  0     0  0  0  0  0  0999 V2000
   -2.4701   -0.3214   -0.4501 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -0.1304   -0.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    0.1423   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578    1.5734    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    0.0411   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    2.0766    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224    0.5471    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258    1.9665    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -0.3186   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -0.7511   -1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -0.7678   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -1.8607   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.4347    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    0.2816   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -3.1759    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    0.6753   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -2.2613    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -4.0141    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592   -3.5618    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    2.0484   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    0.0896   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    2.8525    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    0.8936    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    2.2751    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    3.1347    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8129   -0.5220    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    2.2491   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    1.6291    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -0.9997   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051    0.6242   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    3.1198    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5835    1.4952    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762   -0.1233    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3038    0.5187   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7720    2.2714    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144    2.6593   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    0.3428   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466   -1.3285   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -0.9465    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -0.0824   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -1.7536   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.2685   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -3.5439   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -1.9422    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -5.0277    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -4.2233    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    2.5326   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -0.9502   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    3.9269    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.4362   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149    2.7078   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3873    4.1335   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    3.2355    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06833

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)N1C=C(CNCC2CCCCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3

> <INCHI_KEY>
MMIJMYOYKAKQPN-UHFFFAOYSA-N

> <FORMULA>
C23H28N2

> <MOLECULAR_WEIGHT>
332.4818

> <EXACT_MASS>
332.225248906

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988285941304678

> <JCHEM_AVERAGE_POLARIZABILITY>
40.35831724068839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(cyclohexylmethyl)({[1-(4-methylphenyl)-1H-indol-3-yl]methyl})amine

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
6.139695810666668

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.930783570889037

> <JCHEM_POLAR_SURFACE_AREA>
16.96

> <JCHEM_REFRACTIVITY>
116.17230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE (DB06833)

Structure for 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE (DB06833)