Package name: (4S)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde

Package ID: 2688
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:16
Modified at 2016-09-03 23:10:16

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:16 | Modified at 2016-09-03 23:10:16 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_014_1.itp 53051e781d49837e305705aa752fb935bc51a617
Topology SAMPL4_014_1.prm d6da0bba48c37dde34cb21773de0b2ea97315993
Structure SAMPL4_014_1.pdb 1b5cf6084a9b69faa4b98563ccec5e5ae16e0f0c

Compound details
Ligand code UNL
Molecule identifier 95B479B8C4A7E01C
Displayed name (4S)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Canonical IUPAC name (4S)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Formula C10H14O
Molecular weight 150.22
Charge 0
Number of atoms 25
SMILES C1(=CC[C@@H](C(=C)C)CC1)C=O
PubChem CID 2724159
CAS RN 18031-40-8
Other names (4S)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde • (4S)-4-isopropenylcyclohexene-1-carbaldehyde • (4S)-4-isopropenyl-1-cyclohexenecarboxaldehyde • ZINC01529472 • (−)-Perillaaldehyde • (S)-(−)-Perillaldehyde • (S)-4-Isopropenyl-cyclohexene-1-carboxaldehyde • (S)-p-Mentha-1,8-dien-7-al • 218294_ALDRICH • ST5308426 • 77302_FLUKA • InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H • W355704_ALDRICH

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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