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

Package ID: 1
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:02:33
Modified at 2016-09-03 23:02:33

Abstract

The topology was generated using MOL2FF v0.111, using the original OPLS-AA force field parameters, with charges of 0.180 and -0.180 for carbon and chlorine atoms, respectively, which corresponds to the protocol P1 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645).

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).

  • Hydration free energy –2.26 kcal/mol

    References: 0

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

  • Hydration free energy 1.87 kcal/mol

    References: 1

    • Beckstein O, Iorga BI, J Comput Aided Mol Des 26 (2012 May) "Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field."

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:02:34 | Modified at 2016-09-03 23:02:34 | [download zip]
Type Description Hash (SHA1)
Topology hexachlorobenzene.itp fd30a021601e548bc5d72484279aaede6beaddc9
Structure hexachlorobenzene.pdb c2e1b0eefc8ae76ab051758b44da9ebbc922c288

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(Cl)C(=C(Cl)C(=C1Cl)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)

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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