Package name: 1,1,1-Trichloroethane

Package ID: 24
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:02:42
Modified at 2016-09-03 23:02:42

Abstract

The topology was generated using MOL2FF v0.111, with user-defined charges. These charges were obtained using the protocol P3 from Beckstein et al. (J Comput Aided Mol Des, 2012, 26, 635-645): geometry optimization and CHelpG charges calculation using Gaussian03 (http://www.gaussian.com) at the HF/6-31G* level, then a two-stage RESP fitting using AmberTools (http://ambermd.org).

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 23:02:42 | Modified at 2016-09-03 23:02:42 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-305_3.itp 635018fab25f2707379d2541489951f6fb59ae18
Structure xfer3-305_3.pdb 5844f6536ee31c0ed9326bbfc43064558d8e4873

Compound details
Ligand code UNL
Molecule identifier C7A7944E95EC5ADF
Displayed name 1,1,1-Trichloroethane
Canonical IUPAC name 1,1,1-tris(chloranyl)ethane
Formula C2H3Cl3
Molecular weight 133.40
Charge 0
Number of atoms 8
SMILES C(C)(Cl)(Cl)Cl
PubChem CID 6278
CAS RN 71-55-6
Other names 1,1,1-Trichloroethane • 74552-83-3 • 71-55-6 • 1,1,1-trichlorethane • CHEBI:36015 • 91099_FLUKA • 1,1,1-Trichloroethane, technical grade • 1,1,1-TCE • 1,1,1-Trichloraethan [German] • 1,1,1-Trichloroethane [UN2831] [Poison] • 1,1,1-Tricloroetano [Italian] • 4-01-00-00138 (Beilstein Handbook Reference) • AI3-02061 • BRN 1731614 • Baltana • CCRIS 1290 • CF 2 • Caswell No. 875 • Chlorothene SM • Cleanite • Dowclene LS • EINECS 200-756-3 • EPA Pesticide Chemical Code 081201 • Ethana NU • F 140a • Genklene LB • HCC 140a • HSDB 157 • ICI-CF 2 • Methyl chloroform • NSC 9367 • RCRA waste no. U226 • RCRA waste number U226 • Tafclean • Tcea • Three One A • Three One S • Trichloro-1,1,1-ethane [French] • Trichloroethane, 1,1,1- • Trichloromethylmethane • UN 2831 • UN2831 • alpha-T • alpha-Trichloroethane • 235571_ALDRICH • .alpha.-T • .alpha.-Trichloroethane • 1,1,1 Trichloroethane • 1,1,1-Trichloorethaan • 1,1,1-Trichloraethan • 1,1,1-Tricloroetano • Aerothene TT • Chloroethene NU • Chloroform, methyl- • Chlorotene • Chlorothane NU • Chlorothene • Chlorothene NU • Chlorothene VG • Chlorothene, inhibited • Chlorten • Ethane, 1,1,1-trichloro- • Inhibisol • Methylchloroform • Methyltrichloromethane • NCI-C04626 • NSC9367 • Solvent 111 • Trichloro-1,1,1-ethane • Trichloroethane • WLN: GXGG1 • 298999_ALDRICH • InChI=1/C2H3Cl3/c1-2(3,4)5/h1H • 02669_FLUKA • NCGC00091158-01 • NCGC00091158-02 • 48510U_SUPELCO • 402877_SIAL • c0892

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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