3D structure for [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL (DB08523)

5289329
  -OEChem-10051721223D

28 28  0     1  0  0  0  0  0999 V2000
    3.0209   -1.3366    0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727    0.0718    0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.0996    0.2990 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6775    0.1544   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    0.4728   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.3879   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    0.2116   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.0424   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.2293    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.3180   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -1.2842   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    0.9873    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102   -0.2694    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.7804    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -0.8870    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748    1.5203   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -0.1263   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.2262   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    1.4381   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643   -1.8399   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    2.2107    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -0.3214   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    1.3631   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -2.2629   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426    1.7774    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -0.4578    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.3506    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    0.2523    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08523

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCN(O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2

> <INCHI_KEY>
GELOPWXSYZDPJT-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.2316

> <EXACT_MASS>
181.110278729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0454399591774957e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
20.299785050925735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[N-hydroxy-N-(3-phenylpropyl)amino]methanol

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
1.3029756879999999

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.699286487853158

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447307696455047

> <JCHEM_PKA_STRONGEST_BASIC>
0.18505184499168043

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
51.5284

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+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 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL (DB08523)

Structure for [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL (DB08523)