Package name: 1,1,2-TRICHLOROETHANE

Package ID: 26
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:02:43
Modified at 2016-09-03 23:02:43

Abstract

The topology was generated using MOL2FF v0.111, with user-defined charges. These charges were obtained using the protocol P2 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645): geometry optimization and electrostatic potential (ESP) fitting, using Jaguar (http:// www.schrodinger.com) at the LMP2/cc-pVTZ(-F) level; the charges for chemically equivalent atoms obtained from the Jaguar calculations output were generally not identical, and they were adjusted manually before further use.

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 23:02:43 | Modified at 2016-09-03 23:02:43 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-306_2.itp de86a66566758f664bc5c49f3f1c04e10cc9f27e
Structure xfer3-306_2.pdb 1408b3163eb57a47b3bc2f784e87ff81f5c9796c

Compound details
Ligand code UNL
Molecule identifier 1B50C08674754A57
Displayed name 1,1,2-TRICHLOROETHANE
Canonical IUPAC name 1,1,2-tris(chloranyl)ethane
Formula C2H3Cl3
Molecular weight 133.40
Charge 0
Number of atoms 8
SMILES C(C(Cl)Cl)Cl
PubChem CID 6574
CAS RN 79-00-5
Other names 1,1,2-TRICHLOROETHANE • 79-00-5 • 48513_SUPELCO • .beta.-T • .beta.-Trichloroethane • Ethane trichloride • NSC405074 • Trojchloroetan(1,1,2) • WLN: GYG1G • 466212_ALDRICH • InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H • 02668_FLUKA • 1,1,2-Trichlorethane • 1,2,2-Trichloroethane • 4-01-00-00139 (Beilstein Handbook Reference) • BRN 1731726 • CCRIS 602 • Caswell No. 875A • EINECS 201-166-9 • EPA Pesticide Chemical Code 081203 • Ethane, 1,1,2-trichloro- • HSDB 1412 • NCI-C04579 • NSC 405074 • RCRA waste no. U227 • RCRA waste number U227 • RCRA waste number U359 • Trojchloroetan(1,1,2) [Polish] • Vinyl trichloride • Vinyltrichloride • beta-Trichloroethane • 1,1,2-Trichloraethan • CHEBI:36018 • beta-T • 46262_RIEDEL • NCGC00091216-01

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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