Package name: 3-Chloropropan-1-ol

Package ID: 550
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:16
Modified at 2016-09-03 23:05:16

Abstract

The topology was generated using MOL2FF.

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 23:05:16 | Modified at 2016-09-03 23:05:16 | [download zip]
Type Description Hash (SHA1)
Topology 3CL.itp 465cd2346b829598257a7b76039be28004b818a7
Structure 3CL.pdb 167a07de30d8c545278fae5b116159a4e59aba53

Compound details
Ligand code 3CL
Molecule identifier D05F1D4B86BB5BB2
Displayed name 3-Chloropropan-1-ol
Canonical IUPAC name 3-chloranylpropan-1-ol
Formula C3H7ClO
Molecular weight 94.54
Charge 0
Number of atoms 12
SMILES ClCCCO
PubChem CID 12313
CAS RN 627-30-5
Other names 3-Chloropropan-1-ol • 627-30-5 • 28064-81-5 • InChI=1/C3H7ClO/c4-2-1-3-5/h5H,1-3H • 3-Chloro-l-propanol • 3-Chloropropanol-1 [UN2849] [Poison] • 3-Chlorpropan-1-ol [German] • 3-Choro-1-propanol • 4-01-00-01441 (Beilstein Handbook Reference) • AI3-61821 • BRN 0773655 • CCRIS 4767 • EINECS 210-992-9 • NSC 60190 • UN2849 • 1-Chloro-3-hydroxypropane • 1-Propanol, 3-chloro- • 3-Chloro-1-propanol • 3-Chloropropanol • 26090_FLUKA • Trimethylene chlorohydrin • Chloropropanol • Propanol, chloro- • ZINC01690062 • NSC60190 • 3CL • C46403_ALDRICH

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

Actions
Documentation
Support

"What if you're wrong about the great Ju Ju at the bottom of the sea?" (Richard Dawkins)