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

Package ID: 2776
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:31
Modified at 2016-09-03 23:10:31

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:31 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_014_1.itp beb38e9046385ac901c34a3550d1710159a03fb6
Topology SAMPL4_014_1.top b968f49edf14c0e29b65753dc0ecd26bb1d645ed
Structure SAMPL4_014_1.pdb 6f4996cafd3ace7420435c68a8788304552f856d

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 Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

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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