Package name: Pentanal

Package ID: 2269
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:11
Modified at 2016-09-03 23:09:11

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 23:09:11 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology PTL.itp 5c2453721de645bc05656585ae8982ebef789daa
Structure PTL.pdb 4d5e940e68375633e474ebcf7cd28c0cdd605417

Compound details
Ligand code PTL
Molecule identifier 5541E9E9EF06BCD7
Displayed name Pentanal
Canonical IUPAC name pentanal
Formula C5H10O
Molecular weight 86.13
Charge 0
Number of atoms 16
SMILES C(=O)CCCC
PubChem CID 8063
CAS RN 110-62-3
Other names Pentanal • Valeraldehyde • 110-62-3 • PNO • ZINC01667603 • W309818_ALDRICH • PTL • Amylaldehyde • Butyl formal • NSC35404 • Valeral • Valerianic aldehyde • Valeric acid aldehyde • Valeric aldehyde • Valeryl aldehyde • WLN: VH4 • n-Pentanal • n-Valeraldehyde • InChI=1/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H • 94512_FLUKA • NCGC00091722-01 • 4-01-00-03268 (Beilstein Handbook Reference) • AI3-16105 • Amyl aldehyde • BRN 1616304 • CCRIS 3220 • EINECS 203-784-4 • FEMA No. 3098 • FEMA Number 3098 • HSDB 851 • NSC 35404 • Pentyl aldehyde • UN2058 • Valeraldehyde [UN2058] [Flammable liquid] • Valerylaldehyde • n-Valeraldehyde (natural) • n-Valeric aldehyde • 110132_ALDRICH

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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