Package name: dodecane-1,12-diamine

Package ID: 543
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:15
Modified at 2016-09-03 23:05:15

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 23:05:15 | Modified at 2016-09-03 23:05:15 | [download zip]
Type Description Hash (SHA1)
Topology 297-neutral.itp 6fce559bd1a24343828e1c238db8fe58a8081d09
Structure 297-neutral.pdb 36e55a3aa988f67ef26d3426711a3059aa4259b2

Compound details
Ligand code 297
Molecule identifier 47989998CDD0D358
Displayed name dodecane-1,12-diamine
Canonical IUPAC name dodecane-1,12-diamine
Formula C12H28N2
Molecular weight 200.37
Charge 0
Number of atoms 42
SMILES NCCCCCCCCCCCCN
PubChem CID 17727
CAS RN —
Other names dodecane-1,12-diamine • 12-aminododecylamine • 95931-03-6 • 2783-17-7 • 1,12-Diaminododecane • 1,12-Dodecamethylenediamine • 1,12-Dodecanediamine • 1,12-Dodecylenediamine • Dodecamethylenediamine • Dodecyldiamine • NSC55050 • NSC 55050 • NSC 59861 • BRN 1742765 • NSC59861 • 1,12prime-Dodecamethylenediamine • EINECS 220-489-6 • 1,12prime-Dodecylenediamine • D16401_ALDRICH • 4-04-00-01376 (Beilstein Handbook Reference) • 1,12-Diamindodecane

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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