Package name: HEXANE-1,6-DIOL

Package ID: 1527
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:28
Modified at 2016-09-03 23:07:28

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

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

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

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

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:28 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HEZ.itp e9f93e3e9bbe1851dff00a752245c9fe8454cffe
Structure HEZ.pdb cbb97992adebd601391c5daa0825b88f267691c7

Compound details
Ligand code HEZ
Molecule identifier F1A5306AFC278DEC
Displayed name HEXANE-1,6-DIOL
Canonical IUPAC name hexane-1,6-diol
Formula C6H14O2
Molecular weight 118.18
Charge 0
Number of atoms 22
SMILES OCCCCCCO
PubChem CID 12374
CAS RN 629-11-8
Other names HEXANE-1,6-DIOL • 140434-69-1 • 629-11-8 • 240117_ALDRICH • HEZ • InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H • 4-01-00-02556 (Beilstein Handbook Reference) • AI3-03307 • BRN 1633461 • CCRIS 8982 • EINECS 211-074-0 • HSDB 6488 • NSC 508 • alpha,omega-Hexanediol • .alpha.,.omega.-Hexanediol • .omega.-Hexanediol • 1,6-Dihydroxyhexane • 1,6-Hexanediol • Hexamethylene glycol • 88571_FLUKA • NSC508 • WLN: Q6Q • ZINC01555566 • 1,6-Hexanediol solution • Hexamethylenediol • H11807_ALDRICH

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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