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

Package ID: 2744
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
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 23:10:25 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-318.itp f2d4469a250d5039c35b8bb7d5f6cc01e065543b
Topology xfer3-318.top 8780dd51ebe6ce9ada150a91bc061c3436aa524a
Structure xfer3-318.pdb 0bea64d81ce83ed5c89c9f547f7bb4ed5b72f67b

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(=CC=CC(=C1C2=C(C=C(C=C2Cl)Cl)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 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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