Package name: 8-methylnonanoic acid

Package ID: 2434
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:36
Modified at 2016-09-03 23:09:36

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 23:09:36 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology T55-neutral.itp cd43777e3a4e6622ba8aaa8c345ff1a90187ac0b
Structure T55-neutral.pdb b3a70ec50476a8c0cc85d3e47ccdc76fded34a82

Compound details
Ligand code T55
Molecule identifier AB54EC6CD1312FDC
Displayed name 8-methylnonanoic acid
Canonical IUPAC name 8-methylnonanoic acid
Formula C10H20O2
Molecular weight 172.27
Charge 0
Number of atoms 32
SMILES C(=O)(O)CCCCCCC(C)C
PubChem CID 111470
CAS RN 26403-17-8
Other names 8-methylnonanoic acid • 8-methylpelargonic acid • 26403-17-8 • 28933-59-7 • 59139-37-6 • 8-methyl-nonanoic acid • LMFA01020247 • KM 08721 • EINECS 247-673-9 • AI3-05976 • Nonanoic acid, 8-methyl- • Isodecanoic acid • M5153_SIGMA

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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