C25H14N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KTK8
FormulaC25H14N4O2
IUPAC InChI Key
AVNUEMQARSYKGC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H17N4O2/c1-2-16-5-3-7-20(11-16)27-24-23-13-19(18-6-4-10-26-14-18)15-29(23)22-9-8-17(25(30)31)12-21(22)28-24/h1,3-11,13-15,27H,12H2,(H,30,31)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C#Cc1cccc(c1)NC1=[N]=C2CC(=CC=C2n2c1cc(c2)c1cccnc1)C(=O)O
Number of atoms45
Net Charge-2
Forcefieldmultiple
Molecule ID2022748
ChEMBL ID 2403129
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time4:32:07 (hh:mm:ss)

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