3D structure for 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE (DB07897)

4634038
  -OEChem-10051721113D

33 32  0     0  0  0  0  0  0999 V2000
   -6.8409   -0.3233    0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    0.3442    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    0.3577    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    0.4051   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.3886   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -0.4802   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.4964    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.3672    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -0.3500    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -0.4726    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    0.5074   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139   -0.4632    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    1.0465   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.0719    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -1.0411    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -1.0445   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -1.1346    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -1.1264   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    1.1532   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    1.1401    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    1.0104    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325    1.0332   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4391   -1.0200   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.0036    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.1217   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -1.1202    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304    1.1696    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.1252   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    0.9578   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457   -1.0959    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -1.1002   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097   -0.8569    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -0.2596    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  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  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07897

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCCCCCCCNCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2

> <INCHI_KEY>
SJEVZMRZAJQYFZ-UHFFFAOYSA-N

> <FORMULA>
C9H21NO2

> <MOLECULAR_WEIGHT>
175.2685

> <EXACT_MASS>
175.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9968275542974461

> <JCHEM_AVERAGE_POLARIZABILITY>
22.075506247800682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(hydroxymethyl)amino]octan-1-ol

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.8926155166666672

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.843942821991124

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596221844534556

> <JCHEM_PKA_STRONGEST_BASIC>
9.497229214012842

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
50.0015

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE (DB07897)

Structure for 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE (DB07897)