Package name: (4R)-2-METHYLPENTANE-2,4-DIOL

Package ID: 1947
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:25
Modified at 2016-09-03 23:08:25

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 23:08:25 | Modified at 2016-09-03 23:08:25 | [download zip]
Type Description Hash (SHA1)
Topology MRD.itp 310bace51b08a11161f8a51df054025edd6d039f
Structure MRD.pdb 76f627dae29ca8878a6b71186dfcd43cf0af239d

Compound details
Ligand code MRD
Molecule identifier 050E0DC3D34A9650
Displayed name (4R)-2-METHYLPENTANE-2,4-DIOL
Canonical IUPAC name (4R)-2-methylpentane-2,4-diol
Formula C6H14O2
Molecular weight 118.18
Charge 0
Number of atoms 22
SMILES [C@@H](O)(C)CC(O)(C)C
PubChem CID 5288845
CAS RN 107-41-5
Other names (4R)-2-METHYLPENTANE-2,4-DIOL • MRD • (−)-Hexylene glycol • (R)-(−)-2-Methyl-2,4-pentanediol • 252840_ALDRICH • ZINC03860897 • (R)-(−)-4-Methyl-2-pentanol • 558052_ALDRICH • 68336_FLUKA • InChI=1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H

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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