Package name: 1,2,3,4,6,7,8,9-octachlorooxanthrene

Package ID: 125
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:22
Modified at 2016-09-03 23:03:22

Abstract

The topology was generated using MOL2FF v0.111, using the original OPLS-AA force field parameters, 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).

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 23:03:22 | Modified at 2016-09-03 23:03:22 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-336.itp ba672e3f5a620a760439b1ae79d6cf0d3cae01f9
Structure xfer3-336.pdb d1420989e738716cda20733aa2a76452ab651496

Compound details
Ligand code UNL
Molecule identifier 7A443182CD2C5C4B
Displayed name 1,2,3,4,6,7,8,9-octachlorooxanthrene
Canonical IUPAC name 1,2,3,4,6,7,8,9-octakis(chloranyl)dibenzo-p-dioxin
Formula C12Cl8O2
Molecular weight 459.75
Charge 0
Number of atoms 22
SMILES C3(=C2OC1=C(C(=C(C(=C1OC2=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
PubChem CID 18636
CAS RN —
Other names 1,2,3,4,6,7,8,9-octachlorooxanthrene • 3268-87-9 • Dibenzo[b,e][1,4]dioxin, octachloro- • NCI-C03678 • NSC37651 • OCDD • Octachloro-p-dibenzodioxin • Octachlorodibenzo-p-dioxin • Octachlorodibenzo[b,e][1,4]dioxin • Octachlorodibenzodioxin • WLN: T C666 BO IOJ DG EG FG GG KG LG MG NG • Octachloro-para-dibenzodioxin • Octachlorodibenzo(b,e)(1,4)dioxin • Octachlorodibenzo-4-dioxin • Octachlorodibenzodioxin (OCDD) • octachlorooxanthrene • HSDB 6480 • Octa polychlorinated dibenzo-p-dioxin • NSC 37651 • 1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin • 1,2,3,4,6,7,8,9-Octachlorodibenzodioxin • 1,2,3,4,6,7,8,9-Octachorodibenzo-p-dioxin • Dibenzo-p-dioxin, 1,2,3,4,6,7,8,9-octachloro- • 1,2,3,4,6,7,8,9-Octachlorodibenzo(1,4)dioxin • 1,2,3,4,6,7,8,9-Octachlorodibenzo(b,e)(1,4)dioxin • 1,2,3,4,6,7,8,9-dibenzo-p-dioxin [Dioxin and dioxin-like compounds] • 5-19-02-00042 (Beilstein Handbook Reference) • BRN 0356027 • CCRIS 4687 • Dibenzo(b,e)(1,4)dioxin, octachloro- (9CI) • Dibenzo-p-dioxin, octachloro- (8CI) • Dibenzo-p-dioxin, octachloro-

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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