3-(2,3-Dihydro-1H-indol-1-ylcarbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one | C17H13N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0Q6S
FormulaC17H13N3O2
IUPAC InChI Key
BBVUOGALNJHYEF-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C17H14N3O2/c21-16(19-10-8-12-5-1-2-6-14(12)19)13-11-18-15-7-3-4-9-20(15)17(13)22/h1-7,9,11,13H,8,10H2/t13-/m0/s1
IUPAC Name
Common Name3-(2,3-Dihydro-1H-indol-1-ylcarbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
Canonical SMILES (Daylight)
c1ccc2c(c1)CCN2C(=O)[C@@H]1C=[N]=c2n(C1=O)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329279
ChemSpider ID2486865
ChEMBL ID 1585670
Visibility Public
Molecule Tags

Format

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 20:15:34 (hh:mm:ss)

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