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

Package ID: 2750
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:26
Modified at 2016-09-03 23:10:26

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

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 23:10:26 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-324.itp 2a025b82f521f6571f2b366246d0f13bd08b4d53
Topology xfer3-324.top 88e663c879934107a6a194672ebf7a308c5e75b5
Structure xfer3-324.pdb c2a5a2aef589812551256085f71ab08905d59f0e

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 Antechamber/ACPYPE

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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