C21H17N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0KSM
FormulaC21H17N3O
IUPAC InChI Key
YMQBNLDLTRWMGV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17N3O/c1-13-10-19(22)18-12-17(8-9-20(18)23-13)24-21(25)16-7-6-14-4-2-3-5-15(14)11-16/h2-12H,22H2,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc2c(c1)cccc2)Nc1ccc2=[N]=[C](=CC(=c2c1)N)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401945
ChEMBL ID 315313
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 Time3:39:53 (hh:mm:ss)

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