C20H22N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KUNQ
FormulaC20H22N2O3
IUPAC InChI Key
KAAQWTLIDPSPCK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H22N2O3/c1-21-7-9-22(10-8-21)13-14-3-6-18-17(11-14)20(23)16-5-4-15(24-2)12-19(16)25-18/h3-6,11-12H,7-10,13H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)oc1c(c2=O)cc(cc1)CN1CCN(CC1)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022706
ChEMBL ID 2401936
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 Time2:01:04 (hh:mm:ss)

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