C21H20N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XOBX
FormulaC21H20N4O2
IUPAC InChI Key
SCDYRJFFMBMARM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H20N4O2/c1-15-13-20(27-19-9-5-16(6-10-19)11-12-26-2)25-21(23-15)24-18-7-3-17(14-22)4-8-18/h3-10,13,24H,11-12H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCc1ccc(cc1)O[C]1=CC(=[N]=[C](=[N]=1)Nc1ccc(cc1)C#N)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022742
ChEMBL ID 2402961
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:14:03 (hh:mm:ss)

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