3-(1,4-Dioxo-3,4-dihydro-2(1H)-phthalazinyl)-N-(2-hydroxyethyl)propanamide | C13H15N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PJEY
FormulaC13H15N3O4
IUPAC InChI Key
PWADWGUYYUXYNS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15N3O4/c17-8-6-14-11(18)5-7-16-13(20)10-4-2-1-3-9(10)12(19)15-16/h1-4,17H,5-8H2,(H,14,18)(H,15,19)
IUPAC Name
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
Common Name3-(1,4-Dioxo-3,4-dihydro-2(1H)-phthalazinyl)-N-(2-hydroxyethyl)propanamide
Canonical SMILES (Daylight)
OCCNC(=O)CCn1[nH]c(=O)c2c(c1=O)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323650
ChemSpider ID1716366
ChEMBL ID 1414865
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:20:13 (hh:mm:ss)

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