Package name: (2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

Package ID: 2774
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:30
Modified at 2016-09-03 23:10:30

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 23:10:30 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_012_1.itp b8914e684f77125ee03c2c9949737da2b5744a77
Topology SAMPL4_012_1.top 86b24bc64df6cb58c4e4687dce554fee09e2e2ae
Structure SAMPL4_012_1.pdb 3ed674f24ad1cd4cf6f64c8dde634af854356480

Compound details
Ligand code UNL
Molecule identifier 91F6139B26A383B7
Displayed name (2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
Canonical IUPAC name (2R,5R)-2-methyl-5-prop-1-en-2-yl-cyclohexan-1-one
Formula C10H16O
Molecular weight 152.24
Charge 0
Number of atoms 27
SMILES C1(=O)C[C@H](C(=C)C)CC[C@H]1C
PubChem CID 22227
CAS RN 112163702400
Other names (2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one • (2R,5R)-5-isopropenyl-2-methyl-cyclohexan-1-one • (2R,5R)-5-isopropenyl-2-methyl-1-cyclohexanone • (2R,5R)-2-methyl-5-prop-1-en-2-yl-cyclohexan-1-one • 5524-05-0 • 5948-04-9 • ZINC00967816 • (2R-trans)-2-Methyl-5-(1-methylvinyl)cyclohexan-1-one • Cyclohexanone, 2-methyl-5-(1-methylethenyl)-, (2R,5R)- • Cyclohexanone, 2-methyl-5-(1-methylethenyl)-, (2theta-trans)- • EINECS 226-872-4 • d-Dihydrocarvone • Cyclohexanone, 2-methyl-5-(1-methylethenyl)-, trans- • p-MENTH-8-EN-2-ONE, E- • trans-2-Methyl-5-(1-methylethenyl)cyclohexanone • LMPR01020081 • C11398 • (1R,4R)-Dihydrocarvone • (E)-dihydrocarvone

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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