C22H23NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y0Q9
FormulaC22H23NO
IUPAC InChI Key
XJDKPLZUXCIMIS-WOHXKIKESA-N
IUPAC InChI
InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15-/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2ccccc2[C@H](/C/1=C/c1ccccc1)NC1CCCCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016762
ChEMBL ID 2010464
Visibility Public
Molecule Tags

Format

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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 Time1:24:09 (hh:mm:ss)

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