Package name: HEXADECANE

Package ID: 2299
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:16
Modified at 2016-09-03 23:09:16

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 23:09:16 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology R16.itp 299ec1a624a7337350ef833c85c927319ab134b4
Structure R16.pdb a1361a0dcb06fae5119ecec72331dfffa42de5bb

Compound details
Ligand code R16
Molecule identifier 570E207501228DC8
Displayed name HEXADECANE
Canonical IUPAC name hexadecane
Formula C16H34
Molecular weight 226.44
Charge 0
Number of atoms 50
SMILES CCCCCCCCCCCCCCCC
PubChem CID 11006
CAS RN 544-76-3
Other names HEXADECANE • 544-76-3 • H6703_ALDRICH • 442679_SUPELCO • NCGC00164132-01 • HSDB 6854 • NSC 7334 • Cetan • 46169_RIEDEL • Cetane • NSC7334 • n-Cetane • n-Hexadecane • 4-01-00-00537 (Beilstein Handbook Reference) • AI3-06522 • BRN 1736592 • CCRIS 5833 • EINECS 208-878-9 • CH3-[CH2]14-CH3 • CHEBI:45296 • R16 • Hexadekan • Zetan • 296317_ALDRICH • InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H • 52209_FLUKA

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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