Package name: N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE

Package ID: 1272
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:52
Modified at 2016-09-03 23:06:52

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 23:06:53 | Modified at 2016-09-03 23:06:53 | [download zip]
Type Description Hash (SHA1)
Topology DRE-neutral.itp d5e51a42139c2c3ab630c79ce16e39aecd503000
Structure DRE-neutral.pdb 9cfdd97d24247cbb52724e55b8e1269ed0b8f509

Compound details
Ligand code DRE
Molecule identifier 27CB870DAC29A668
Displayed name N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE
Canonical IUPAC name Nprime-(6-azanylhexyl)hexane-1,6-diamine
Formula C12H29N3
Molecular weight 215.38
Charge 0
Number of atoms 44
SMILES NCCCCCCNCCCCCCN
PubChem CID 8924
CAS RN 143-23-7
Other names N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE • Bis(6-aminohexyl)amine • 67875-37-0 • 143-23-7 • DRE • Bishexamethylenetriamine • NSC92231 • 421960_ALDRICH • 6,6prime-Iminodihexylamine • SBB006597 • 1,6-Hexanediamine, N-(6-aminohexyl)-, homopolymer • Bishexamethylenetriamine polymer • 1,13-Diamino-7-azatridecane • 1,6-Hexanediamine, N-(6-aminohexyl)- • 6,6prime-Diaminodihexylamine • 7-Azatridecane-1,13-diamine • Bis(hexamethylene)triamine • Dihexylamine, 6,6prime-diamino- • Dihexylamine, 6,6prime-diamino- (6CI,7CI,8CI) • Dihexylenetriamine • EINECS 205-593-1 • HSDB 5646 • N-(6-AMINOHEXYL)-1,6-HEXANEDIAMINE • N-(Aminohexyl)-1,6-hexanediamine • NSC 92231

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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