Package name: Dioxane

Package ID: 2713
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:20
Modified at 2016-09-03 23:10:20

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:20 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_040_1.itp 358e568d9af23c3c971812ca036220bc75212ced
Topology SAMPL4_040_1.prm e5e9f89996e0437798d87dbb650218e016498431
Structure SAMPL4_040_1.pdb 03fb6e4aad9e3936f04091d013b549d39d747497

Compound details
Ligand code UNL
Molecule identifier 1124F848A5D698CE
Displayed name Dioxane
Canonical IUPAC name 1,2-dioxane
Formula C4H8O2
Molecular weight 88.11
Charge 0
Number of atoms 14
SMILES C1OOCCC1
PubChem CID 138570
CAS RN —
Other names Dioxane • 1,2-Dioxane • o-Dioxane

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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