C22H21NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0WL8
FormulaC22H21NO2
IUPAC InChI Key
SVLOPJCWWVPSSD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H21NO2/c24-21-15-14-19(18-11-5-2-6-12-18)16-20(21)23-22(25)13-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-12,14-16,24H,7,10,13H2,(H,23,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(ccc1O)c1ccccc1)CCCc1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1917965
ChEMBL ID 273000
Visibility Public
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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 Time2:12:24 (hh:mm:ss)

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