Package name: Nonane

Package ID: 1156
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:37
Modified at 2016-09-03 23:06:37

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 23:06:37 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DD9.itp f11c8a3ea458c62de03ff076842425c929916444
Structure DD9.pdb 98e65688a51e00fe92f11f5bc6ff0d97c14de925

Compound details

Ligand code DD9
Molecule identifier F7274D53B25EA895
Displayed name Nonane
Canonical IUPAC name nonane
Formula C9H20
Molecular weight 128.26
Charge 0
Number of atoms 29
SMILES CCCCCCCCC
PubChem CID 8141
CAS RN 111-84-2
Other names Nonane • 111-84-2 • 61193-19-9 • 74250_FLUKA • CHEBI:32892 • InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H • NONANE MFC9 H20 • NCGC00091787-01 • Nonan • CH3-[CH2]7-CH3 • N29406_ALDRICH • 296821_ALDRICH • 74260_FLUKA • Nonane Fraction • CCRIS 6081 • EINECS 203-913-4 • HSDB 107 • NSC 72430 • Nonyl hydride • 442694_SUPELCO • NSC72430 • Shellsol 140 • n-Nonane

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)