C21H24NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WFB9
FormulaC21H24NO
IUPAC InChI Key
OQEOFVDLDHNQNH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H24NO/c23-21(19-11-3-1-4-12-19,20-13-5-2-6-14-20)15-7-8-16-22-17-9-10-18-22/h1-6,11-14,22-23H,9-10,15-18H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(c1ccccc1)(c1ccccc1)CC#CC[NH]1CCCC1
Number of atoms47
Net Charge1
Forcefieldmultiple
Molecule ID1937069
ChEMBL ID 1549337
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 Time2:18:04 (hh:mm:ss)

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