Package name: 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene

Package ID: 64
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:02:57
Modified at 2016-09-03 23:02:57

Abstract

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 (http://www.gaussian.com) at the HF/6-31G* level, then a two-stage RESP fitting using AmberTools (http://ambermd.org).

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 23:02:58 | Modified at 2016-09-03 23:02:58 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-318_3.itp ab04cf30fecbba72cf1a68973cc1dfcdc13bd08c
Structure xfer3-318_3.pdb df906dbe32a84b6ef4ee2e20042dd7e9363716a6

Compound details
Ligand code UNL
Molecule identifier F3A09ED2A45C2AEC
Displayed name 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene
Canonical IUPAC name 2-[2,6-bis(chloranyl)phenyl]-1,3,5-tris(chloranyl)benzene
Formula C12H5Cl5
Molecular weight 326.44
Charge 0
Number of atoms 22
SMILES C1(=C(C(=CC=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl
PubChem CID 91662
CAS RN 56558-16-8
Other names 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene • 56558-16-8 • 1,1prime-Biphenyl, 2,2prime,4,6,6prime-pentachloro- • 2,2prime,4,6,6prime-Pentachloro-1,1prime-biphenyl • 2,4,6,2prime,6prime-Pentachlorobiphenyl • PCB 104

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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