C19H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P7O6
FormulaC19H17N3O4
IUPAC InChI Key
BESWPDMDNROCMI-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C19H17N3O4/c20-17(23)12-16(19(25)22-26)21-18(24)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,26H,12H2,(H2,20,23)(H,21,24)(H,22,25)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ONC(=O)[C@@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)CC(=O)N
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748885
ChEMBL ID 2377568
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3:54:05 (hh:mm:ss)

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