C23H17N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)02L0
FormulaC23H17N3O2
IUPAC InChI Key
YSFLYKQPZYILGV-ZLNRFVROSA-N
IUPAC InChI
InChI=1S/C23H18N3O2/c27-23-17-11-3-7-13-5-1-9-15(19(13)17)21-24-26(23)22(25(21)28)16-10-2-6-14-8-4-12-18(23)20(14)16/h1-12,21-22,24,26-28H/t21-,22-,23+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc2cccc3c2c(c1)[C@H]1N(O)[C@@H]2[N@H](N1)[C@]3(c1cccc3cccc2c13)O
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID2051282
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time9:35:08 (hh:mm:ss)

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