Package name: 1,1,1,2,2-pentachloroethane

Package ID: 2735
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:24
Modified at 2016-09-03 23:10:24

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 23:10:24 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology xfer3-309.itp fc762fb70ebcb4972970ca732ba5b18ce8996de2
Topology xfer3-309.top e5a67b4f0062dd0c6130641d24ac3af962f3923c
Structure xfer3-309.pdb 8fba6ab257145d317611f074cef5da1f57f23b7c

Compound details
Ligand code UNL
Molecule identifier 31CAB50038801017
Displayed name 1,1,1,2,2-pentachloroethane
Canonical IUPAC name 1,1,1,2,2-pentakis(chloranyl)ethane
Formula C2HCl5
Molecular weight 202.29
Charge 0
Number of atoms 8
SMILES C(C(Cl)(Cl)Cl)(Cl)Cl
PubChem CID 6419
CAS RN 76-01-7
Other names 1,1,1,2,2-pentachloroethane • 76-01-7 • RCRA waste number U184 • UN1669 • 4-01-00-00147 (Beilstein Handbook Reference) • ethane, 1,1,1,2,2-pentachloro- • 442740_SUPELCO • InChI=1/C2HCl5/c3-1(4)2(5,6)7/h1 • P2000_ALDRICH • 34380_RIEDEL • BRN 1736845 • CCRIS 494 • Caswell No. 639B • EINECS 200-925-1 • EPA Pesticide Chemical Code 598300 • Ethane pentachloride • Ethane, pentachloro- • HSDB 2034 • NCI-C53894 • PENTACHLOROETHANE • Pentachloorethaan [Dutch] • Pentachloraethan [German] • Pentachlorethane [French] • Pentachloroethane [UN1669] [Poison] • Pentacloroetano [Italian] • Pentalin • RCRA waste no. U184

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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