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

Package ID: 2742
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:25
Modified at 2016-09-03 23:10:25

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
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 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 23:10:25 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-316.itp 9da16afe48ef08366428d783ab24bddf86eb4bd5
Topology xfer3-316.top 5094368949b8d73bd567e968b06c5177d19e7f58
Structure xfer3-316.pdb e698a52a113d4f04e4fea86e5aa444946719e991

Compound details
Ligand code UNL
Molecule identifier A406B23AAF8F0292
Displayed name 1,3-dichloro-2-(2,6-dichlorophenyl)benzene
Canonical IUPAC name 2-[2,6-bis(chloranyl)phenyl]-1,3-bis(chloranyl)benzene
Formula C12H6Cl4
Molecular weight 291.99
Charge 0
Number of atoms 22
SMILES C1(=CC=CC(=C1C2=C(C=CC=C2Cl)Cl)Cl)Cl
PubChem CID 27588
CAS RN 15968-05-5
Other names 1,3-dichloro-2-(2,6-dichlorophenyl)benzene • 15968-05-5 • 2,6,2prime,6prime-Tetrachlorobiphenyl • 3-05-00-01741 (Beilstein Handbook Reference) • BRN 2054497 • Biphenyl, 2,2prime,6,6prime-tetrachloro- • PCB 54 • InChI=1/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6 • 1,1prime-Biphenyl, 2,2prime,6,6prime-tetrachloro- • 2,2prime,6,6prime-TETRACHLOROBIPHENYL • 2,2prime,6,6prime-Tetrachloro-1,1prime-biphenyl

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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