Package name: 6-oxohexylazanium

Package ID: 1244
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:49
Modified at 2016-09-03 23:06:49


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 23:06:49 | Modified at 2016-09-03 23:06:49 | [download zip]
Type Description Hash (SHA1)
Topology DNL-ion-1.itp da30115bbbff6313319e1909a3558b4faac48eb5
Structure DNL-ion-1.pdb 29599c96fa80fa27939f191441122146c52e2418

Compound details

Ligand code DNL
Molecule identifier 2CF9EF5FB832702C
Displayed name 6-oxohexylazanium
Canonical IUPAC name 6-oxidanylidenehexylazanium
Formula C6H14NO
Molecular weight 116.18
Charge 1
Number of atoms 22
PubChem CID 4630562
Other names 6-oxohexylazanium • 6-oxohexylammonium • 6-ketohexylammonium • 6-AMINO-HEXANAL • ALPHA-DEAMINO-LYSINAL • DNL


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