Package name: 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene

Package ID: 86
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:03:07
Modified at 2016-09-03 23:03:07

Abstract

The topology was generated using MOL2FF v0.111, with user-defined charges. These charges were obtained using the protocol P2 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645): geometry optimization and electrostatic potential (ESP) fitting, using Jaguar (http:// www.schrodinger.com) at the LMP2/cc-pVTZ(-F) level; the charges for chemically equivalent atoms obtained from the Jaguar calculations output were generally not identical, and they were adjusted manually before further use.

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 23:03:07 | Modified at 2016-09-03 23:03:07 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-324_2.itp b6970817392a3c0444fabeea0ec92a6b4c4f23a2
Structure xfer3-324_2.pdb 6744a1ec8c157ba4576601d9b699c4970ee18a23

Compound details
Ligand code UNL
Molecule identifier 2F0EB231A72F536E
Displayed name 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene
Canonical IUPAC name 1,2,3,4,5-pentakis(chloranyl)-6-[2,3,4,5,6-pentakis(chloranyl)phenyl]benzene
Formula C12Cl10
Molecular weight 498.66
Charge 0
Number of atoms 22
SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
PubChem CID 16318
CAS RN —
Other names 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene • 2051-24-3 • 1,1prime-Biphenyl, 2,2prime,3,3prime,4,4prime,5,5prime,6,6prime-decachloro- • AI3-16253 • DECACHLOROBIPHENYL • Decachloro-1,1prime-biphenyl • EINECS 218-115-1 • PCB 209 • 2,2prime,3,3prime,4,4prime,5,5prime,6,6prime-PCB • 35587_RIEDEL • PCB No 209 • C14368 • 2,2prime,3,3prime,4,4prime,5,5prime,6,6prime-decachlorobiphenyl • 2,2′,3,3′,4,4′,5,5′,6,6′−PCB • 33890_RIEDEL • Decachlorobiphenyl solution • PCB No 209 solution • 2,2prime,3,3prime,4,4prime,5,5prime,6,6prime-decachloro-1,1prime-biphenyl • 442537_SUPELCO • CHEBI:34666 • perchlorobiphenyl • 48318_SUPELCO

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

"Load Up Your Rubber Bullets" (10 CC)