Package name: 2-Hydroxyethyl nitrate

Package ID: 2822
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:38
Modified at 2016-09-03 23:10:38

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:38 | Modified at 2016-09-03 23:10:38 | [download zip]
Type Description Hash (SHA1)
Topology 064_ethylene_glycol_mononitrate_1.itp a7f8ebe43d0d5feaf378535ef3833e54d2ef5434
Topology 064_ethylene_glycol_mononitrate_1.top e8db359079a1ca59d902407cc84fff7836d8d457
Structure 064_ethylene_glycol_mononitrate_1.pdb 02052b8553bc89c3da5abb72ecfb80f7bfa3cb70

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 Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

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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