Package name: (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol

Package ID: 1405
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:11
Modified at 2016-09-03 23:07:11


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

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Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:11 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology FOC.itp 8af49c6c1cd5c78607d6f60bc29c37bbaa914549
Structure FOC.pdb ad6da7e5660e823eece13e68d66599a7269bb7e2

Compound details

Ligand code FOC
Molecule identifier 54ECEB5736099442
Displayed name (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol
Canonical IUPAC name (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol
Formula C6H14O5
Molecular weight 166.17
Charge 0
Number of atoms 25
SMILES O[C@H]([C@@H](O)[C@@H](O)[C@H](O)CO)C
PubChem CID 445724
Other names (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol • FOC • FUCITOL


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (