Package name: N,N-dihydroxymethanamine

Package ID: 2899
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:51
Modified at 2016-09-03 23:10:51

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 23:10:51 | Modified at 2016-09-03 23:10:51 | [download zip]
Type Description Hash (SHA1)
Topology V44-nitromethane.itp bfa0af1b183d4b50ae6fdeb2edce8dc4d0b260f3
Structure V44-nitromethane.pdb a66c60b4257d8f3a41d9922629c59cad43f92011

Compound details
Ligand code UNL
Molecule identifier 90F32D28E6B5D9E6
Displayed name N,N-dihydroxymethanamine
Canonical IUPAC name nitromethane
Formula CH3NO2
Molecular weight 61.04
Charge 0
Number of atoms 7
SMILES [N](=O)(=O)C
PubChem CID 6375
CAS RN 75-52-5
Other names N,N-dihydroxymethanamine • Nitromethane • dihydroxy-methyl-amine • 19527-13-0 • 75-52-5 • 104306-48-1 • InChI=1/CH3NO2/c1-2(3)4/h1H • 02484_FLUKA • ST5214384 • 360554_SIAL • Methane, nitro- • NSC428 • Nitrocarbol • Nitrometan • WLN: WN1 • 230731_ALDRICH • NCGC00091494-01 • 73478_FLUKA • 154946_ALDRICH • AI3-00111 • CCRIS 1205 • EINECS 200-876-6 • HSDB 106 • NSC 428 • Nitrometan [Polish] • Nitromethane [UN1261] [Flammable liquid] • UN1261 • 108170_ALDRICH • 270423_ALDRICH • CH2NO2

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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