Package name: 4-Chlorobenzoic acid

Package ID: 467
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:05
Modified at 2016-09-03 23:05:05

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 23:05:05 | Modified at 2016-09-03 23:05:05 | [download zip]
Type Description Hash (SHA1)
Topology 174-neutral.itp dac6625dc3e8b27ad7d07cbf51789e855727685a
Structure 174-neutral.pdb ec8c0bfb42d6c08f46eb282570bc724f61d8242d

Compound details
Ligand code 174
Molecule identifier BCD3287A1BDACC01
Displayed name 4-Chlorobenzoic acid
Canonical IUPAC name 4-chloranylbenzoic acid
Formula C7H5ClO2
Molecular weight 156.57
Charge 0
Number of atoms 15
SMILES OC(=O)C1=CC=C(C=C1)Cl
PubChem CID 6318
CAS RN 74-11-3
Other names 4-Chlorobenzoic acid • 74-11-3 • 6944-63-4 • NCIOpen2_004782 • 4-CHLORO-BENZOIC ACID • ST5213866 • CHEBI:30747 • C02370 • NSC176128 • AIDS-018018 • AIDS018018 • 4-09-00-00973 (Beilstein Handbook Reference) • AI3-03715 • Acido p-clorobenzoico [Italian] • BRN 0907196 • CCRIS 5994 • EINECS 200-805-9 • HSDB 6019 • NSC 32738 • para-Chlorobenzoic acid • Benzoic acid, 4-chloro- • Benzoic acid, p-chloro- • Chlorodracylic acid • NSC8444 • p-Chlorbenzoic acid • p-Chlorobenzoic acid • Benzoic acid, 4-chloro-, nickel(2+) salt • Benzoic acid, p-chloro-, nickel(II) salt • NSC32738 • InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10 • 506885_SUPELCO • 23550_FLUKA • 135585_ALDRICH • NCGC00090858-01

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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