3D structure for 2-Methylpentane-1,2,4-Triol (DB01881)

447583
  -OEChem-10051719443D

23 22  0     1  0  0  0  0  0999 V2000
   -0.8325    0.8374    1.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    0.4749    1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -1.5163    0.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    0.3809   -0.1600 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3635   -0.5645   -0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556    0.0605   -0.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1740   -0.3524   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    1.6233   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -0.9438   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -1.3975    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -0.9844   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    0.9361   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    0.2840   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.6514   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    2.2355   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    2.2732   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    1.3541   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820   -1.2776   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -0.4955   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -1.8194    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    1.4288    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.1752    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -2.2099   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01881

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)C[C@](C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1

> <INCHI_KEY>
OMXLSJPESIOAGG-WDSKDSINSA-N

> <FORMULA>
C6H14O3

> <MOLECULAR_WEIGHT>
134.1736

> <EXACT_MASS>
134.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1198971031649568e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
14.431898392766861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-methylpentane-1,2,4-triol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.0819025906666666

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.23854915960494

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.977442069873941

> <JCHEM_PKA_STRONGEST_BASIC>
-2.550668703616865

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
34.4385

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+02 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 2-Methylpentane-1,2,4-Triol (DB01881)

Structure for 2-Methylpentane-1,2,4-Triol (DB01881)