Package name: 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene

Package ID: 2746
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 xfer3-320.itp e264247b46d1350c7996dc42ec62bd7732aa45f3
Topology xfer3-320.top 2678e93badcb3d23e0111065a1349c08af9833c5
Structure xfer3-320.pdb ce9061cdf59df9ab8ca1ed1e4586d4b3ac91ba9d

Compound details
Ligand code UNL
Molecule identifier 300E541774CF044F
Displayed name 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene
Canonical IUPAC name 1,2,3,4-tetrakis(chloranyl)-5-(3,4-dichlorophenyl)benzene
Formula C12H4Cl6
Molecular weight 360.88
Charge 0
Number of atoms 22
SMILES C2(=CC=C(C1=CC(=C(C(=C1Cl)Cl)Cl)Cl)C=C2Cl)Cl
PubChem CID 38019
CAS RN 38380-08-4
Other names 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene • 38380-08-4 • 1,1prime-Biphenyl, 2,3,3prime,4,4prime,5-hexachloro- • 2,3,3prime,4,4prime,5-HEXACHLOROBIPHENYL • 2,3,3prime,4,4prime,5-Hexachloro-1,1prime-biphenyl • 2,3,4,5,3prime,4prime-Hexachlorobiphenyl • 3,4,2prime,3prime,4prime,5prime-Hexachlorobiphenyl • BRN 2468827 • CB 156 • PCB 156

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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