Package name: (2S)-1,2-bis(chloranyl)propane

Package ID: 1084
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:27
Modified at 2016-09-03 23:06:27


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:06:27 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CP2.itp 8d2592a7674c93dba2aae79474d090ca2e9f3942
Structure CP2.pdb 531a93fda8c1df0048d4fcfe92fa21ae7596fc98

Compound details

Ligand code CP2
Molecule identifier 972BC5CE911241C9
Displayed name (2S)-1,2-bis(chloranyl)propane
Canonical IUPAC name (2S)-1,2-bis(chloranyl)propane
Formula C3H6Cl2
Molecular weight 112.99
Charge 0
Number of atoms 11
PubChem CID 17753912
CAS RN 74282-28-3
Other names


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (