C20H15N6O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0QUW
FormulaC20H15N6O4
IUPAC InChI Key
LAJAQEBXULWJSV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16N6O4/c1-13-11-22-20(24-16-4-2-14(10-21)3-5-16)25-19(13)30-12-18(27)23-15-6-8-17(9-7-15)26(28)29/h2-9,11H,12H2,1H3,(H,22,24)(H,23,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)N[C]1=NC=C(C(=[N]=1)OCC(=O)Nc1ccc(cc1)N(=O)=O)C
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1960765
ChEMBL ID 3397655
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time2:28:02 (hh:mm:ss)

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