Package name: 2-Hydroxyethyl nitrate

Package ID: 2673
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:14
Modified at 2016-09-03 23:10:14

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 23:10:14 | Modified at 2016-09-03 23:10:14 | [download zip]
Type Description Hash (SHA1)
Topology 064_ethylene_glycol_mononitrate_1.itp cfd3608282447c2e80b602a828eea894bf153ae1
Topology 064_ethylene_glycol_mononitrate_1.prm 463da8f349228611a5dcc4661bd37c5511372dd3
Structure 064_ethylene_glycol_mononitrate_1.pdb 1554a118754e1d99197605d289bcd69a06ca77b0

Compound details
Ligand code UNL
Molecule identifier 666CCB19237CB95F
Displayed name 2-Hydroxyethyl nitrate
Canonical IUPAC name 2-hydroxyethyl nitrate
Formula C2H5NO4
Molecular weight 107.07
Charge 0
Number of atoms 12
SMILES C(O)CO[N](=O)=O
PubChem CID 85254
CAS RN 16051-48-2
Other names 2-Hydroxyethyl nitrate • nitric acid 2-hydroxyethyl ester • 16051-48-2 • Ethylene glycol, mononitrate • 1,2-Ethanediol, mononitrate • EINECS 240-196-7 • Ethyleneglycol mononitrate

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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