Abstract

The topology was generated using MOL2FF v0.111. For aromatic rings with more than three chlorine substituents, user-defined charges of -0.090 and 0.090 were used, respectively, for the chlorine substituents and the carbon atoms they are bound to. These charges were obtained using the protocol P4 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645). The original OPLS-AA force field parameters were used for all other atoms.

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).

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp

Created at 2016-09-03 23:03:21 | Modified at 2016-09-03 23:03:21 | [download zip]

Type	Description	Hash (SHA1)
Topology	xfer3-335_4.6.itp	dc2867fe552ab884b0c50cd35722d00535844cf4
Structure	xfer3-335_4.6.pdb	2274491e197106009b5fbbfd30ca9df9ebc431a4

Type

Description

Hash (SHA1)

Topology

xfer3-335_4.6.itp

dc2867fe552ab884b0c50cd35722d00535844cf4

Structure

xfer3-335_4.6.pdb

2274491e197106009b5fbbfd30ca9df9ebc431a4

Compound details

Ligand code

UNL

Molecule identifier

54812EBF25F1FDF1

Displayed name

1,2,3,4,7,8-hexachlorooxanthrene

Canonical IUPAC name

1,2,3,4,7,8-hexakis(chloranyl)dibenzo-p-dioxin

Formula

C12H2Cl6O2

Molecular weight

390.86

Charge

Number of atoms

SMILES

C13=C(OC2=C(O1)C(=C(C(=C2Cl)Cl)Cl)Cl)C=C(C(=C3)Cl)Cl

PubChem CID

38251

CAS RN

39227-28-6

Other names

1,2,3,4,7,8-hexachlorooxanthrene • 39227-28-6 • 1,2,3,4,7,8-HCDD • 1,2,3,4,7,8-Hexachloro-dibenzo[b,e][1,4]dioxin • Dibenzo-p-dioxin, hexachloro- • HEXACHLORODIBENZO-P-DIOXIN • AIDS-105038 • 1,2,3,4,7,8-HEXACHLORODIBENZO-P-DIOXIN • 1,2,3,4,7,8-Hexachlorodibenzo(b,e)(1,4)dioxin • 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin [Dioxin and dioxin-like compounds] • 1,2,3,4,7,8-Hexachlorodibenzodioxin • D 66 • Dibenzo(b,e)(1,4)dioxin, 1,2,3,4,7,8-hexachloro- • Dibenzo-p-dioxin, 1,2,3,4,7,8-hexachloro- • AIDS105038

License

Type

CC BY-SA – Creative Commons Attribution-Share Alike License

Name

Bogdan I. Iorga

(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

"What's Your Definition Of Dirty ?" (G. Michael)

Package name: 1,2,3,4,7,8-hexachlorooxanthrene

Abstract

Chemical structure

References

Reference validation values

Files and history

Version 1 created at 2016-09-03

Compound details

License

Actions

Documentation

Support

Package ID: 124
Force-field: OPLS-AA \| Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:03:21
Modified at	2016-09-03 23:03:21
Abstract
The topology was generated using MOL2FF v0.111. For aromatic rings with more than three chlorine substituents, user-defined charges of -0.090 and 0.090 were used, respectively, for the chlorine substituents and the carbon atoms they are bound to. These charges were obtained using the protocol P4 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645). The original OPLS-AA force field parameters were used for all other atoms.