3D structure for 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol (DB04236)

6951149
  -OEChem-10051720313D

28 29  0     1  0  0  0  0  0999 V2000
   -3.7917   -1.1256   -0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -2.0139    0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    1.7185    0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    0.4840    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -0.3025    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    0.8984   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9532    0.2125    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -0.8818   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -1.6741    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -0.2927   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.5087    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.7441   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.6616   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.5511   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.3888    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -0.0884    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    1.5084   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -2.4401    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773    0.0508   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710   -0.9064   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -2.9588   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    2.3853    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -1.6080   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    1.2024    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    1.9257   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766    2.6589   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    0.6931   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.6048   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04236

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(CO)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1

> <INCHI_KEY>
UDQCRUSSQAXPJY-VIFPVBQESA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.2417

> <EXACT_MASS>
190.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956564915900988

> <JCHEM_AVERAGE_POLARIZABILITY>
21.011880350482315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.8561025080000004

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.150596717450544

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.111899170992283

> <JCHEM_PKA_STRONGEST_BASIC>
9.360245775553539

> <JCHEM_POLAR_SURFACE_AREA>
62.040000000000006

> <JCHEM_REFRACTIVITY>
56.335399999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 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 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol (DB04236)

Structure for 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol (DB04236)