3D structure for TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL (DB08654)

6420130
  -OEChem-10051721253D

25 26  0     1  0  0  0  0  0999 V2000
   -1.2856    2.0862    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    0.2104   -0.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -0.1439    0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1075    0.9173   -0.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7467   -1.5217   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.9482    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.4632   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.8907    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    1.4021   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0169   -1.2675    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    1.0134   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -0.3207    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -0.1747    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    1.1956   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -1.5009   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -2.2715   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -2.8714   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -2.1715    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    2.4493   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -0.5119    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    0.2279   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843   -2.3076    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074    2.3760    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949    1.7525   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712   -0.6253    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08654

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(N)CCC2=CC=CC=C2[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10-/m0/s1

> <INCHI_KEY>
IIMSEFZOOYSTDO-UWVGGRQHSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961918412137324

> <JCHEM_AVERAGE_POLARIZABILITY>
18.052509596465104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
1.0129035513333333

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.888778564190003

> <JCHEM_PKA_STRONGEST_BASIC>
9.417642729583394

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
48.0747

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL (DB08654)

Structure for TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL (DB08654)