Package name: octane-1,8-diamine

Package ID: 1198
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:43
Modified at 2016-09-03 23:06:43

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 23:06:43 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DIA-neutral.itp de178c85fd33864b831df2002f4a3b157fa7cd20
Structure DIA-neutral.pdb e1c839bdfdd66859c45416bc25f4d7b456ca403f

Compound details
Ligand code DIA
Molecule identifier 16ABF10BA4841257
Displayed name octane-1,8-diamine
Canonical IUPAC name octane-1,8-diamine
Formula C8H20N2
Molecular weight 144.26
Charge 0
Number of atoms 30
SMILES NCCCCCCCCN
PubChem CID 24250
CAS RN 373-44-4
Other names octane-1,8-diamine • 8-aminooctylamine • 3-04-00-00612 (Beilstein Handbook Reference) • DIA • OCTANE 1,8-DIAMINE • 33200_FLUKA • 1,8-Diaminooctane • 1,8-Octamethylenediamine • 1,8-Octanediamine • 1,8-Octylenediamine • BRN 1735426 • EINECS 206-764-3 • Octamethylenediamine • D22401_ALDRICH • 1,8-Diaminooctane solution • 1,8-Diaminooctane 1 M solution • 16426_FLUKA • Additive Screening Solution 35/Fluka kit no 78374

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

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