Package name: 4,5-dichlorobenzene-1,2-diol

Package ID: 657
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:30
Modified at 2016-09-03 23:05:30

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 23:05:30 | Modified at 2016-09-03 23:05:30 | [download zip]
Type Description Hash (SHA1)
Topology 45C.itp 730146a000ebefbd859144ae9781101cac80cbc2
Structure 45C.pdb 43b6b94a5ad80585e717f7293b3f442de7f53ce6

Compound details
Ligand code 45C
Molecule identifier 08C0FDBB76784B4A
Displayed name 4,5-dichlorobenzene-1,2-diol
Canonical IUPAC name 4,5-bis(chloranyl)benzene-1,2-diol
Formula C6H4Cl2O2
Molecular weight 179.00
Charge 0
Number of atoms 14
SMILES OC1=C(O)C=C(C(=C1)Cl)Cl
PubChem CID 18909
CAS RN —
Other names 4,5-dichlorobenzene-1,2-diol • 4,5-Dichloropyrocatechol • 3428-24-8 • EINECS 222-331-1 • Pyrocatechol, 4,5-dichloro- • ZINC00028147 • ST001364 • CBDivE_009478 • 547093_ALDRICH • 1,2-Benzenediol, 4,5-dichloro- • 4,5-DICHLOROCATECHOL • BRN 2086136

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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