Package name: 5-Hydroxypentanoate

Package ID: 2371
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:26
Modified at 2016-09-03 23:09:26

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 23:09:26 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SHO-ion-1.itp d34df8fa2a3025342bea43ebfab15a53a129e6d4
Structure SHO-ion-1.pdb 80a68a2056b83c0121c8f7aa4f9c8f0d6273f933

Compound details

Ligand code SHO
Molecule identifier 81ADFDCCB73E1A54
Displayed name 5-Hydroxypentanoate
Canonical IUPAC name 5-oxidanylpentanoate
Formula C5H9O3
Molecular weight 117.12
Charge -1
Number of atoms 17
SMILES C(C([O-])=O)CCCO
PubChem CID 5459830
CAS RN 13392-69-3
Other names 5-Hydroxypentanoate • 5-Hydroxyvalerate • CHEBI:16230

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)