C22H16N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NTXW
FormulaC22H16N3O2
IUPAC InChI Key
DOQPZLRAKBFGHS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H18N3O2/c1-15-7-2-5-11-19(15)25-21(13-20(26)16-8-6-12-23-14-16)24-18-10-4-3-9-17(18)22(25)27/h2-9,11-12,14H,10,13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cccnc1)CC1=[N]=C2CC=CC=C2C(=O)N1c1ccccc1C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1769079
ChEMBL ID 46990
Visibility Public
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Format

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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 Time4:24:03 (hh:mm:ss)

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