Package name: Benzonitrile

Package ID: 2913
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:53
Modified at 2016-09-03 23:10:53

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

Created at 2016-09-03 23:10:53 | Modified at 2016-09-03 23:10:53 | [download zip]
Type Description Hash (SHA1)
Topology V69-benzonitrile.itp e4d140be588598f6afb0ae7621206e28afd20922
Structure V69-benzonitrile.pdb 662f3dc640bbfaba809b7ae4f218ff32e94a09c7

Compound details
Ligand code UNL
Molecule identifier A06AC43E1537BBF3
Displayed name Benzonitrile
Canonical IUPAC name benzenecarbonitrile
Formula C7H5N
Molecular weight 103.12
Charge 0
Number of atoms 13
SMILES C1(=CC=CC=C1)C#N
PubChem CID 7505
CAS RN 100-47-0
Other names Benzonitrile • 100-47-0 • UN2224 • ZINC00899417 • AIDS-045566 • C6H5-CN • CHEBI:27991 • Benzonitrile [UN2224] [Poison] • ST5214521 • NCGC00091747-01 • c0367 • Benzoic acid nitrile • AIDS045566 • B8959_ALDRICH • 270318_ALDRICH • 294098_ALDRICH • CCRIS 3184 • AI3-24184 • Benzenecarbonitrile • Benzene, cyano- • Benzenenitrile • EINECS 202-855-7 • NSC8039 • WLN: NCR • NSC 8039 • Phenylcyanide • Fenylkyanid [Czech] • C09814 • Cyanobenzene • Phenyl cyanide • HSDB 45

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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