Package name: 3-Chloro-4-hydroxybenzoic acid

Package ID: 1047
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:22
Modified at 2016-09-03 23:06:22

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 23:06:22 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CHB-neutral.itp 480c63f8a508a419cf9bcaf7bea231e46fab304f
Structure CHB-neutral.pdb 30f4f10393e84e4bec58406c07dc896d34c686a0

Compound details

Ligand code CHB
Molecule identifier AA8FFF57605B70C7
Displayed name 3-Chloro-4-hydroxybenzoic acid
Canonical IUPAC name 3-chloranyl-4-oxidanyl-benzoic acid
Formula C7H5ClO3
Molecular weight 172.57
Charge 0
Number of atoms 16
SMILES OC(=O)C1=CC=C(O)C(=C1)Cl
PubChem CID 19860
CAS RN
Other names 3-Chloro-4-hydroxybenzoic acid • 3-chloro-4-hydroxy-benzoic acid • 3964-58-7 • InChI=1/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11 • 3-Chloro-4-hydroxybenzoic acid hemihydrate • C44605_ALDRICH • 3-Chloro-4-hydroxybenzoic scid • FR-2027 • Benzoic acid, 3-chloro-4-hydroxy- • 3-Chloro-4-hydroxybenzoate • NSC21186 • EINECS 223-574-6 • Benzoic acid, 3-chloro-4-hydroxy- (8CI)(9CI) • CHB • SBB008420 • NSC 21186

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)