C21H18N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1KRH
FormulaC21H18N2O5
IUPAC InChI Key
IWVFVEOMVXHYCN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18N2O5/c1-2-26-19-11-14-7-8-16(12-18(14)28-21(19)25)27-10-9-23-20(24)17-6-4-3-5-15(17)13-22-23/h3-8,11-13H,2,9-10H2,1H3
IUPAC Name
2-[2-(3-ethoxy-2-oxochromen-7-yl)oxyethyl]phthalazin-1-one
Common Name
Canonical SMILES (Daylight)
CCOc1cc2ccc(cc2oc1=O)OCCn1ncc2c(c1=O)cccc2
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907759
ChEMBL ID 83066
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:04:22 (hh:mm:ss)

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