Package name: Tetradecane

Package ID: 999
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:16
Modified at 2016-09-03 23:06:16

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 23:06:16 | Modified at 2016-09-03 23:06:16 | [download zip]
Type Description Hash (SHA1)
Topology C14.itp 6d45316ef22399e42097623453a308cb5122f885
Structure C14.pdb ce599d0a177912f7e89b8599596418f79f7716df

Compound details
Ligand code C14
Molecule identifier F0A6B2152E86F9C9
Displayed name Tetradecane
Canonical IUPAC name tetradecane
Formula C14H30
Molecular weight 198.39
Charge 0
Number of atoms 44
SMILES CCCCCCCCCCCCCC
PubChem CID 12389
CAS RN 629-59-4
Other names Tetradecane • 90622-46-1 • 629-59-4 • 74664-93-0 • Alkanes, C14-30 • NSC 72440 • 4-01-00-00520 (Beilstein Handbook Reference) • AI3-04240 • BRN 1733859 • n-Tetradecane • EINECS 211-096-0 • HSDB 5728 • CHEBI:41253 • 442708_SUPELCO • CCRIS 715 • CH3-[CH2]12-CH3 • Paraffinic hydrocarbons (C14-C30) • 172456_ALDRICH • NSC72440 • Tetradekan • 87139_FLUKA • Alkanes, C14-16 • C14 • 87140_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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