Package name: 1,2,3,4,5,6-hexachlorobenzene

Package ID: 9
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:02:36
Modified at 2016-09-03 23:02:36

Abstract

The topology was generated using MOL2FF v0.111, with user-defined charges of 0.090 and -0.090 for carbon and chlorine atoms, respectively. These charges were obtained using the protocol P4 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645) and were found the most appropriate to reproduce the experimental free energy of hexachlorobenzene.

Chemical structure

General view

Detailed view

References

Authors: Beckstein O, Iorga BI
Title: Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2012 May
Volume: 26
Pages: 635-45
DOI: 10.1007/s10822-011-9527-9
Pubmed ID:   22187140
Comments:

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 23:02:36 | Modified at 2016-09-03 23:02:36 | [download zip]
Type Description Hash (SHA1)
Topology hexachlorobenzene_4.6.itp cf240a26afcaadf7a560d506997f1e6bdb10655f
Structure hexachlorobenzene_4.6.pdb 672cbc99cb6d4e4dc5688fa8a4059bf7e7d9bee7

Compound details

Ligand code UNL
Molecule identifier 2B620E37AD969A5C
Displayed name 1,2,3,4,5,6-hexachlorobenzene
Canonical IUPAC name 1,2,3,4,5,6-hexakis(chloranyl)benzene
Formula C6Cl6
Molecular weight 284.78
Charge 0
Number of atoms 12
SMILES ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
PubChem CID 8370
CAS RN 118-74-1
Other names 1,2,3,4,5,6-hexachlorobenzene • 118-74-1 • 4-05-00-00670 (Beilstein Handbook Reference) • AI 3.01719 • BRN 1912585 • Amatin • Anticarie • Benzene, hexachloro- • Bunt-cure • Bunt-no-more • Co-op Hexa • HCB • Hexa c.b. • Hexachlorbenzol • Julinprimes carbon chloride • NSC9243 • No Bunt • No Bunt 40 • No Bunt 80 • No Bunt Liquid • Pentachlorophenyl chloride • Perchlorobenzene • Phenyl perchloryl • Sanocide • Smut-Go • Snieciotox • WLN: GR BG CG DG EG FG • UN2729 • Voronit C • RCRA waste no. U127 • CCRIS 325 • NCGC00166224-01 • CEKU C.B. • Caswell No. 477 • Granox • EINECS 204-273-9 • AIDS-017533 • 45522_RIEDEL • ENT-1719 • RCRA waste number U127 • EPA Pesticide Chemical Code 061001 • PS690_SUPELCO • Esaclorobenzene [Italian] • ST5163515 • 48508_SUPELCO • C11042 • Hexachlorobenzene • Sanocid • Granox NM • AIDS017533 • HSDB 1724 • Saatbeizfungizid [German] • Hexa CB • Hexachlorbenzol [German] • 171050_ALDRICH • Hexachlorobenzene [BSI:ISO] • Hexachlorobenzene [UN2729] [Poison] • CHEBI:5692 • NSC 9243

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)