Package name: 5-(2-hydroxyethyl)nonane-1,9-diol

Package ID: 663
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:31
Modified at 2016-09-03 23:05:31


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 23:05:31 | Modified at 2016-09-03 23:05:31 | [download zip]
Type Description Hash (SHA1)
Topology 5HD.itp 8cba10167c3674885cecde24441a44c46f9efa0d
Structure 5HD.pdb 89c4b1f69478348fcb68dc002d6e958b3ddf660a

Compound details

Ligand code 5HD
Molecule identifier 6295F56BB568799E
Displayed name 5-(2-hydroxyethyl)nonane-1,9-diol
Canonical IUPAC name 5-(2-hydroxyethyl)nonane-1,9-diol
Formula C11H24O3
Molecular weight 204.31
Charge 0
Number of atoms 38
PubChem CID 25058136
Other names


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