3D structure for (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine (DB08128)

46937127
  -OEChem-10051721153D

28 30  0     1  0  0  0  0  0999 V2000
   -3.5237    0.0590    0.0147 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    1.4652    1.0755 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    1.4387   -1.0931 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.7176   -2.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    1.3166    0.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4735   -0.2415    0.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0898    0.9959   -0.8148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4392    1.4837    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758    0.4155    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -0.0362    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -0.9999    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -0.3953    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.3491    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.7615    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -2.7271    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    0.6185    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    2.1522   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467   -0.8062   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    1.7945   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    1.3173    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    2.4847    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    0.9084    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.3002    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    0.4479   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    1.5667   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -3.0914    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -2.1069    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -3.7823    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC[C@]([H])(C3=C(C=CC=C13)C(F)(F)F)[C@@]2([H])N

> <INCHI_IDENTIFIER>
InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11?/m0/s1

> <INCHI_KEY>
HHIJEPNAHYLKPE-DLLGPJQISA-N

> <FORMULA>
C12H12F3N

> <MOLECULAR_WEIGHT>
227.2256

> <EXACT_MASS>
227.092184004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988505060095452

> <JCHEM_AVERAGE_POLARIZABILITY>
20.87044200356027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trien-11-amine

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.6313992649999998

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.938993788835093

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
55.380900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-01 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 (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine (DB08128)

Structure for (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine (DB08128)