C22H22N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F6GL
FormulaC22H22N2O
IUPAC InChI Key
BOUMIFMLXHKHKV-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C22H22N2O/c1-24(2)20-10-8-18(9-11-20)21(17-6-4-3-5-7-17)16-22(25)19-12-14-23-15-13-19/h3-15,21H,16H2,1-2H3/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=CC=[N]=[CH]=C1)C[C@@H](c1ccc(cc1)N(C)C)c1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022809
ChEMBL ID 2407937
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 Time1:28:53 (hh:mm:ss)

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