Package name: 3,4-Dichlorobenzoic acid

Package ID: 608
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:23
Modified at 2016-09-03 23:05:23

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 23:05:23 | Modified at 2016-09-03 23:05:23 | [download zip]
Type Description Hash (SHA1)
Topology 34Z-neutral.itp 1bdce30c13500f7c6007d44ff5878371d9f35fcd
Structure 34Z-neutral.pdb eae5e02ccc309c5d5cb13af9d7c452dd1996ab0a

Compound details
Ligand code 34Z
Molecule identifier 6D92C0E3FEC579E2
Displayed name 3,4-Dichlorobenzoic acid
Canonical IUPAC name 3,4-bis(chloranyl)benzoic acid
Formula C7H4Cl2O2
Molecular weight 191.01
Charge 0
Number of atoms 15
SMILES OC(=O)C1=CC=C(C(=C1)Cl)Cl
PubChem CID 5817
CAS RN 51-44-5
Other names 3,4-Dichlorobenzoic acid • 51-44-5 • 144932_ALDRICH • 4-09-00-01006 (Beilstein Handbook Reference) • NCGC00091648-01 • Benzoic acid, 3,4-dichloro- • NSC17583 • WLN: QVR CG DG • AI3-04213 • BRN 2044777 • EINECS 200-099-2 • NSC 17583 • BENZOIC ACID,3,4-DICHLORO • InChI=1/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11 • 36571_RIEDEL • ST5406564 • NSC34414

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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