Package name: 1,1,1,2,2,2-Hexachloroethane
| Package ID: 38 |
| Force-field: OPLS-AA | Code: Gromacs |
| Created by |
Bogdan Iorga (biorga)
|
| Created at | 2016-09-03 23:02:48 |
| Modified at | 2016-09-03 23:02:48 |
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 23:02:48 |
Modified at 2016-09-03 23:02:48 |
[download zip]
| Type |
Description |
Hash (SHA1) |
| Topology |
xfer3-310_2.itp
|
3c0768c7c0fb66e17972ec562212a9df136f8ac4 |
| Structure |
xfer3-310_2.pdb
|
4fcdc1fae678ddb227b657804df5dcd6fc719ac4 |
|
|
| Ligand code |
UNL
|
| Molecule identifier | 1D9E2C38E32B7376 |
| Displayed name | 1,1,1,2,2,2-Hexachloroethane |
| Canonical IUPAC name | 1,1,1,2,2,2-hexakis(chloranyl)ethane |
| Formula | C2Cl6 |
| Molecular weight | 236.74 |
| Charge | 0 |
| Number of atoms | 8 |
| SMILES | C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl |
| PubChem CID | 6214
|
| CAS RN | 67-72-1
|
| Other names | 1,1,1,2,2,2-Hexachloroethane • 67-72-1 • Phenohep • WLN: GXGGXGGG • Hexachloraethan • AIDS-166926 • InChI=1/C2Cl6/c3-1(4,5)2(6,7) • 4-01-00-00148 (Beilstein Handbook Reference) • AI3-00633 • BRN 1740341 • CCRIS 330 • Caswell No. 479 • EINECS 200-666-4 • EPA Pesticide Chemical Code 045201 • Fron 110 • HSDB 2033 • Hexachlor-aethan [German] • Hexachlorethane • NSC 9224 • RCRA waste no. U131 • RCRA waste number U131 • CHEBI:39227 • 48511_SUPELCO • NCGC00091377-01 • Hexachlorethan • C2Cl6 • AIDS166926 • 46313_RIEDEL • 185442_ALDRICH • Avlothane • Carbon hexachloride • Distokal • Distopan • Distopin • Egitol • Ethane hexachloride • Ethane, hexachloro- • Ethylene hexachloride • Falkitol • Fasciolin • HEXACHLOROETHANE • Hexachlor-aethan • Hexachloroethylene • Mottenhexe • NCI-C04604 • NSC9224 • Perchloroethane |
