(S)-(1-Ethyl-1H-imidazol-2-yl)(1-naphthyl)methanol | C16H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IVG2
FormulaC16H16N2O
IUPAC InChI Key
FCAJRWYWJCVMBR-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C16H17N2O/c1-2-18-11-10-17-16(18)15(19)14-9-5-7-12-6-3-4-8-13(12)14/h3-10,15,19H,2,11H2,1H3/t15-/m0/s1
IUPAC Name
Common Name(S)-(1-Ethyl-1H-imidazol-2-yl)(1-naphthyl)methanol
Canonical SMILES (Daylight)
CCN1CC=[N]=C1[C@@H](O)c1c2ccccc2ccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323286
ChemSpider ID667640
ChEMBL ID 1405924
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1 day, 3:43:10 (hh:mm:ss)

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