C23H17N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7UR6
FormulaC23H17N3O
IUPAC InChI Key
XDJSHHRUOXAEAE-WNAAXNPUSA-N
IUPAC InChI
InChI=1S/C23H17N3O/c1-2-8-16(9-3-1)15-27-26-23-18-11-5-7-13-21(18)25-22(23)19-14-24-20-12-6-4-10-17(19)20/h1-14,24H,15H2/b26-23+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)CO/N=C/1\C2=CC=CC=[C]2=[N]=C1c1c[nH]c2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1827877
ChEMBL ID 3417674
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time12:39:42 (hh:mm:ss)

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