C26H15N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BPFO
FormulaC26H15N5O
IUPAC InChI Key
IGBAPUDDQAPTAU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H15N5O/c27-11-15-5-7-22-17(9-15)20(13-29-22)26(19-3-1-2-4-24(19)31-25(26)32)21-14-30-23-8-6-16(12-28)10-18(21)23/h1-10,13-14,29-30H,(H,31,32)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc2c(c1)c(c[nH]2)C1(C(=O)Nc2c1cccc2)c1c[nH]c2c1cc(C#N)cc2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016803
ChEMBL ID 2011862
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time4:06:27 (hh:mm:ss)

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