Package name: 1,2,3,4-tetrachlorooxanthrene

Package ID: 109
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:15
Modified at 2016-09-03 23:03:15


The topology was generated using MOL2FF v0.111, with user-defined charges. These charges were obtained using the protocol P3 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645): geometry optimization and CHelpG charges calculation using Gaussian03 ( at the HF/6-31G* level, then a two-stage RESP fitting using AmberTools (

Chemical structure

General view

Detailed view


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

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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:03:15 | Modified at 2016-09-03 23:03:15 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-331_3.itp 890e0f5f83cfd860c0298f7ec4d0a63c7110c613
Structure xfer3-331_3.pdb e7f0bf9f2edef010196434e4c39cfd1d7d9f7942

Compound details

Ligand code UNL
Molecule identifier 8CD575521DD7EED7
Displayed name 1,2,3,4-tetrachlorooxanthrene
Canonical IUPAC name 1,2,3,4-tetrakis(chloranyl)dibenzo-p-dioxin
Formula C12H4Cl4O2
Molecular weight 321.97
Charge 0
Number of atoms 22
SMILES C2(=C1OC3=C(OC1=C(C(=C2Cl)Cl)Cl)C=CC=C3)Cl
PubChem CID 35454
CAS RN 30746-58-8
Other names 1,2,3,4-tetrachlorooxanthrene • 30746-58-8 • 1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin • 1,2,3,4-tetrachlorodibenzodioxine • CHEBI:27785 • Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro- • 1,2,3,4-Tetrachlorodibenzo-para-dioxin • 5-19-02-00040 (Beilstein Handbook Reference) • BRN 1323932 • Dibenzo(b,e)(1,4)dioxin, 1,2,3,4-tetrachloro- • Dibenzo-p-dioxin, 1,2,3,4-tetrachloro- • STK132073 • ZINC00900742 • 1,2,3,4-TCDD • 1,2,3,4-Tetrachlorodibenzo-p-dioxin • 1,2,3,4-Tetrachlorodibenzodioxin • C11058


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (