C24H16N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K1NC
FormulaC24H16N4O3
IUPAC InChI Key
OANXLFZOOFRRCM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H16N4O3/c25-15-16-1-7-19(8-2-16)27-24-26-14-13-22(28-24)31-21-11-5-18(6-12-21)23(30)17-3-9-20(29)10-4-17/h1-14,27,29H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)N[C]1=[N]=CC=[C](=[N]=1)Oc1ccc(cc1)C(=O)c1ccc(cc1)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022737
ChEMBL ID 2402855
Visibility Public
Molecule Tags

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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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Data

Current Processing StateCompleted
Total Processing Time5:35:29 (hh:mm:ss)

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