Package name: Cyclopentanol

Package ID: 2627
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:06
Modified at 2016-09-03 23:10:06

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 23:10:06 | Modified at 2016-09-03 23:10:06 | [download zip]
Type Description Hash (SHA1)
Topology YEG.itp 1f8f5539591ce6155b90075d587a5cbb8eaf7b36
Structure YEG.pdb 341d8ffa713faac5ffece4066aee79a9a9c6aedc

Compound details
Ligand code YEG
Molecule identifier 176E1CBA954BBFAE
Displayed name Cyclopentanol
Canonical IUPAC name cyclopentanol
Formula C5H10O
Molecular weight 86.13
Charge 0
Number of atoms 16
SMILES OC1CCCC1
PubChem CID 7298
CAS RN 96-41-3
Other names Cyclopentanol • 96-41-3 • NSC 49117 • UN2244 • C02020 • Cyclopentyl alcohol • ZINC00901228 • C112208_ALDRICH • Hydroxycyclopentane • NSC49117 • 29740_FLUKA • NCGC00091006-01 • CHEBI:16133 • AI3-25264 • Cyclopentanol [UN2244] [Flammable liquid] • EINECS 202-504-8 • HSDB 2821

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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