C19H24NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H8WN
FormulaC19H24NO
IUPAC InChI Key
BJRRNTOHLAHAFY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H24NO/c1-20-12-10-19(21,11-13-20)18-9-5-8-17(15-18)14-16-6-3-2-4-7-16/h2-9,15,20-21H,10-14H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH]1CCC(CC1)(O)c1cccc(c1)Cc1ccccc1
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1825317
ChEMBL ID 3250692
Visibility Public
Molecule Tags

Format

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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Data

Current Processing StateCompleted
Total Processing Time1:32:05 (hh:mm:ss)

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