Package name: ETHANE

Package ID: 2668
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:13
Modified at 2016-09-03 23:10:13

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 23:10:13 | Modified at 2016-09-03 23:10:13 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-301.itp 396bd0e5feb6b817f37419b61afa68c760036c07
Topology xfer3-301.prm 0d3a1128ef831f3107c4bdd6a4677e36a87934ff
Structure xfer3-301.pdb a4b861cc1ce35f0a88f2394a9ea7a7df9460deeb

Compound details
Ligand code EHN
Molecule identifier 48F6C98BB4B46628
Displayed name ETHANE
Canonical IUPAC name ethane
Formula C2H6
Molecular weight 30.07
Charge 0
Number of atoms 8
SMILES CC
PubChem CID 6324
CAS RN 74-84-0
Other names ETHANE • 74-84-0 • Bimethyl • Dimethyl • EINECS 200-814-8 • Ethane [UN1035] [Flammable gas] • Ethane, refrigerated liquid [UN1961] [Flammable gas] • Ethyl hydride • HSDB 941 • Methylmethane • UN1035 • UN1961 • 480606_ALDRICH • N-Hexylethylenediamine • ETY • InChI=1/C2H6/c1-2/h1-2H • CH3CH • CHCH3 • OET • Alkanes, C2-3 • N5285_SIAL • N1876_SIAL • Neomycin trisulfate salt hydrate • N6386_SIGMA • Aethan • C2H6 • CH3-CH3 • CHEBI:42266 • Ethan • Alkanes, C1-2 • EHN • Liquid overheads • 539775_ALDRICH • 295302_ALDRICH • CH3-CH2 • eth • N6910_SIGMA • ETHYL GROUP • EINECS 270-651-5 • Hydrocarbons, C2-4 • 00582_FLUKA • EINECS 271-734-9

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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