Package name: 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene

Package ID: 80
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:04
Modified at 2016-09-03 23:03:04

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).

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 23:03:04 | Modified at 2016-09-03 23:03:04 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-322_4.6.itp 2455d3683b8bd17092a195c007f8ac796206112d
Structure xfer3-322_4.6.pdb e042a9a9dace60c0310dd8c4141cf4f3ef1a4cc5

Compound details
Ligand code UNL
Molecule identifier 2A75363D15793626
Displayed name 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene
Canonical IUPAC name 1,2,3,4-tetrakis(chloranyl)-5-[3,4,5-tris(chloranyl)phenyl]benzene
Formula C12H3Cl7
Molecular weight 395.33
Charge 0
Number of atoms 22
SMILES C1(=C(C(=CC(=C1)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
PubChem CID 38306
CAS RN 39635-31-9
Other names 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene • 39635-31-9 • PCB 189 • 1,1prime-Biphenyl, 2,3,3prime,4,4prime,5,5prime-heptachloro- • 2,3,3prime,4,4prime,5,5prime-HEPTACHLOROBIPHENYL • 2,3,3prime,4,4prime,5,5prime-Heptachloro-1,1prime-biphenyl • 2,3,4,5,3prime,4prime,5prime-Heptachlorobiphenyl

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

Actions
Documentation
Support

"Jesus Not Only Saves, He Also Frequently Makes Backups." (Myron Bradshaw)