Package name: N-ethylethanamine

Package ID: 2904
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:51
Modified at 2016-09-03 23:10:51

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

Created at 2016-09-03 23:10:51 | Modified at 2016-09-03 23:10:51 | [download zip]
Type Description Hash (SHA1)
Topology V53-diethylamine.itp c64e65eae211d7a67bc8b56a0da90d890ea26184
Structure V53-diethylamine.pdb 9ec7cf118296018564a5bc8dcccae2271a559838

Compound details
Ligand code UNL
Molecule identifier 40189A9CB78C743D
Displayed name N-ethylethanamine
Canonical IUPAC name N-ethylethanamine
Formula C4H11N
Molecular weight 73.14
Charge 0
Number of atoms 16
SMILES N(CC)CC
PubChem CID 8021
CAS RN 109-89-7
Other names N-ethylethanamine • DIETHYLAMINE • 109-89-7 • D0806_SIAL • NCGC00090709-01 • 386456_ALDRICH • ST5214507 • 31730_FLUKA • InChI=1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H • AI3-24215 • CCRIS 4792 • Diaethylamin [German] • 471216_SIAL • Diethylamine [UN1154] [Flammable liquid] • Dietilamina [Italian] • Dwuetyloamina [Polish] • EINECS 203-716-3 • Ethanamine, N-ethyl- • HSDB 524 • N,N-Diethylamine • UN1154

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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