Package name: Dodecane

Package ID: 1127
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:33
Modified at 2016-09-03 23:06:33

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 23:06:33 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology D12.itp 26627622db04ec4242ccca0baf95a7b3f60affda
Structure D12.pdb 1b50c02b2a3d8de66215ae0bc7660e01d45d55cb

Compound details
Ligand code D12
Molecule identifier A259FE0B3E1B422D
Displayed name Dodecane
Canonical IUPAC name dodecane
Formula C12H26
Molecular weight 170.34
Charge 0
Number of atoms 38
SMILES CCCCCCCCCCCC
PubChem CID 8182
CAS RN 112-40-3
Other names Dodecane • 112-40-3 • 129813-67-8 • 93924-07-3 • C12-14 alkanes • InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H • 4-01-00-00498 (Beilstein Handbook Reference) • BRN 1697175 • Bihexyl • CCRIS 661 • EINECS 203-967-9 • HSDB 5133 • NSC 8714 • n-Dodecan [German] • Alkanes, C10-14 • D12 • D221104_ALDRICH • 44010_FLUKA • C08374 • n-Dodecane • C12-14-alkanes • Normal Paraffin M • Norpar 13 • 297879_ALDRICH • 442671_SUPELCO • LMFA11000004 • Adakane 12 • Ba 51-090453 • Dihexyl • N-Dodecan • NSC8714 • WLN: 12H • 44030_FLUKA • NCGC00166012-01 • CH3-[CH2]10-CH3 • CHEBI:28817 • Dodekan • Alkanes, C12-14

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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