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

Package ID: 59
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:02:56
Modified at 2016-09-03 23:02:56

Abstract

The topology was generated using MOL2FF v0.111, using the original OPLS-AA force field parameters, which corresponds to the protocol P1 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645).

Chemical structure
General view

 Detailed view

References
Authors: Beckstein O, Iorga BI
Title: Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2012 May
Volume: 26
Pages: 635-45
DOI: 10.1007/s10822-011-9527-9
Pubmed ID:   22187140
Comments:

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 23:02:56 | Modified at 2016-09-03 23:02:56 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-317.itp d267d1fb936cb3077779336f4b9b16c28f9c2c20
Structure xfer3-317.pdb 7d1449e63ed35989ff8c892d6630f3cdf5785844

Compound details
Ligand code UNL
Molecule identifier 4C4BE233766D2A94
Displayed name 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene
Canonical IUPAC name 5-[2,5-bis(chloranyl)phenyl]-1,2,3-tris(chloranyl)benzene
Formula C12H5Cl5
Molecular weight 326.44
Charge 0
Number of atoms 22
SMILES C1(=CC=C(C(=C1)C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl
PubChem CID 63088
CAS RN 70424-70-3
Other names 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene • 70424-70-3 • 1,1prime-Biphenyl, 2prime,3,4,5,5prime-Pentachloro- • 2,3prime,4prime,5,5prime-Pentachloro-1,1prime-biphenyl • 1,1prime-Biphenyl, 2,3prime,4prime,5,5prime-pentachloro-

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

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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