Cyclohexylbenzene | C12H16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FRE6
FormulaC12H16
IUPAC InChI Key
IGARGHRYKHJQSM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
IUPAC Name
Cyclohexylbenzene
Common NameCyclohexylbenzene
Canonical SMILES (Daylight)
C1CCC(CC1)c1ccccc1
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID138551
ChemSpider ID12674
ChEMBL ID 3278514
Visibility Public
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Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time4:03:39 (hh:mm:ss)

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