Package name: 4-Nitrobenzoic acid

Package ID: 639
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:28
Modified at 2016-09-03 23:05:28

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 23:05:28 | Modified at 2016-09-03 23:05:28 | [download zip]
Type Description Hash (SHA1)
Topology 4NB-neutral.itp bb9b586265490b9a53cc437da0b054d3678f9756
Structure 4NB-neutral.pdb 7c610dbb0aaf55efb83b6552b52bd6256182bc35

Compound details
Ligand code 4NB
Molecule identifier 24143D946D771EC2
Displayed name 4-Nitrobenzoic acid
Canonical IUPAC name
Formula C7H5NO4
Molecular weight 167.12
Charge 0
Number of atoms 17
SMILES OC(=O)C1=CC=C(C=C1)[N](=O)=O
PubChem CID 6108
CAS RN 62-23-7
Other names 4-Nitrobenzoic acid • 62-23-7 • 72910_FLUKA • 461091_ALDRICH • InChI=1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10 • ST5406177 • AIDS-020862 • AI3-00149 • CCRIS 1185 • EINECS 200-526-2 • HSDB 2140 • Kyselina p-nitrobenzoova [Czech] • NSC 7707 • p-Nitrobenzenecarboxylic acid • NCGC00091607-02 • 1-Carboxy-4-nitrobenzene • 4-Nitrodracylic acid • Benzoic acid, 4-nitro- • Benzoic acid, p-nitro- • Kyselina p-nitrobenzoova • NSC7707 • Nitrodracylic acid • WLN: WNR DVQ • p-Nitrobenzoic acid • AIDS020862 • Benzoic acid, 4-nitro-, silver(1+) salt • NSC 142459 • NCGC00091607-01

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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