Package name: 1,2,3,4-tetrachloro-5-phenylbenzene

Package ID: 2741
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 xfer3-315.itp c919e49bdb22d77c7c0a762b189a27b386d266db
Topology xfer3-315.top f678f908369423c0282608979ecfb321a92141bc
Structure xfer3-315.pdb 26d2d8718785e6fb31bcd52895880370785dfa51

Compound details
Ligand code UNL
Molecule identifier 101B22F53E5494EE
Displayed name 1,2,3,4-tetrachloro-5-phenylbenzene
Canonical IUPAC name 1,2,3,4-tetrakis(chloranyl)-5-phenyl-benzene
Formula C12H6Cl4
Molecular weight 291.99
Charge 0
Number of atoms 22
SMILES C1(=C(C(=C(C(=C1)C2=CC=CC=C2)Cl)Cl)Cl)Cl
PubChem CID 36401
CAS RN 33284-53-6
Other names 1,2,3,4-tetrachloro-5-phenylbenzene • 1,2,3,4-tetrachloro-5-phenyl-benzene • 33284-53-6 • Biphenyl, 2,3,4,5-tetrachloro- • 1,1prime-Biphenyl, 2,3,4,5-tetrachloro- • 2,3,4,5-TETRACHLORO-1,1prime-BIPHENYL • C14362 • CHEBI:34221 • ZINC02077484 • 2,3,4,5-Tetrachlorobiphenyl • AB-131/42300822

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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