(1R)-1-Cyclohexylethanol | C8H16O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P9Q5
FormulaC8H16O
IUPAC InChI Key
JMSUNAQVHOHLMX-SSDOTTSWSA-N
IUPAC InChI
InChI=1S/C8H16O/c1-7(9)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3/t7-/m1/s1
IUPAC Name
(1R)-1-cyclohexylethanol
Common Name(1R)-1-Cyclohexylethanol
Canonical SMILES (Daylight)
C[C@H](C1CCCCC1)O
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID38700
ChemSpider ID8466277
ChEMBL ID 3186998
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:34:11 (hh:mm:ss)

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