3D structure for 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL (DB07061)

961704
  -OEChem-10051720553D

57 60  0     1  0  0  0  0  0999 V2000
   -0.1746    1.4173    1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.1560   -0.2075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1276   -0.3812    0.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -0.0269    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -1.4109   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    1.2979   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -1.1531   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.3023   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    1.6628   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8224   -0.7852   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.6708   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109    0.5392   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.1522   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -2.4952   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -3.8713   -0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.0840   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    0.3280    1.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1649   -3.7568    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.7790   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.6519    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    0.8201   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1758   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    2.2172   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    2.8825   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    3.0017   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    0.0887    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    1.2403   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    2.1406    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535   -2.0780    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -1.3652   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123    2.5788   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200    1.8768    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -0.7152    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3552   -1.5809   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -2.7783    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -2.6762   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0737    0.8054   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6966    0.4242   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    1.0679   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.6420   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -2.6517   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743   -2.3282    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -4.7979   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -3.9369   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -0.5691    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -4.6453    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -3.7315    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.2714    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    0.7929    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    1.6258    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    0.3033   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    2.7085   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    3.9688   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.0927    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    2.4360   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    3.9311   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    3.2503    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 54  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 48  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  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
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](O)(CNC1CCCCC1)CN1C2=C(CCCC2)C2=C1C=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1

> <INCHI_KEY>
AXYFCRIRLKSCRR-SFHVURJKSA-N

> <FORMULA>
C22H32N2O

> <MOLECULAR_WEIGHT>
340.5023

> <EXACT_MASS>
340.251463656

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993825279393892

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20896723948864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.829985308333334

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.424677419608514

> <JCHEM_PKA_STRONGEST_BASIC>
10.209140937605289

> <JCHEM_POLAR_SURFACE_AREA>
37.19

> <JCHEM_REFRACTIVITY>
104.29719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL (DB07061)

Structure for 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL (DB07061)