Package name: (1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol

Package ID: 2687
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_013_1.itp 7894c01e0f3dcd3732c685e2340e63252039547d
Topology SAMPL4_013_1.prm e2d982e08198e6cc2fc62f3bf0bb7be52ed564e2
Structure SAMPL4_013_1.pdb bfeaeb1f97d0473980596c35db858b13761674f5

Compound details
Ligand code UNL
Molecule identifier 9AFD397187F411BA
Displayed name (1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
Canonical IUPAC name (1S,5R)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-ol
Formula C10H16O
Molecular weight 152.24
Charge 0
Number of atoms 27
SMILES [C@@H]1(O)C(=CC[C@@H](C(=C)C)C1)C
PubChem CID 94221
CAS RN —
Other names (1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol • (1S,5R)-5-isopropenyl-2-methyl-cyclohex-2-en-1-ol • (1S,5R)-5-isopropenyl-2-methyl-1-cyclohex-2-enol • (1S,5R)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-ol • 2102-58-1 • ZINC00967810 • (1S-trans)-2-Methyl-5-(1-methylvinyl)cyclohex-2-en-1-ol • LMPR01020021 • (-)-trans-Carveol • C00964 • (1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol • CHEBI:15389 • EINECS 218-268-4 • 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, (1S,5R)-

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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