3D structure for Heptane-1,2,3-Triol (DB04079)

444397
  -OEChem-10051720283D

26 25  0     1  0  0  0  0  0999 V2000
   -1.1597    2.0925   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -0.4425   -1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -1.5668    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    0.9314    0.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9495    0.9964   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.3334    0.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8623   -0.1213    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -0.0600   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -0.3471    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -1.1491    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382    1.0098    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    1.9671    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    0.9959   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.2336    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -1.1012    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720   -0.0399    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.9181   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -0.1700   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.2776    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    0.4713    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -2.1429    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351   -1.0865   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.0474    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    2.0046   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -0.6894   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.5487    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04079

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1

> <INCHI_KEY>
HXYCHJFUBNTKQR-RNFRBKRXSA-N

> <FORMULA>
C7H16O3

> <MOLECULAR_WEIGHT>
148.2001

> <EXACT_MASS>
148.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.7227942413186367e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
16.736461998896324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-heptane-1,2,3-triol

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.010779272999999659

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.85558612303312

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.340086027198405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9720207255961544

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
38.6609

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+02 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 Heptane-1,2,3-Triol (DB04079)

Structure for Heptane-1,2,3-Triol (DB04079)