C22H15N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MDV9
FormulaC22H15N3O2S
IUPAC InChI Key
ITAONUMHAVCWLG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H15N3O2S/c23-15-16-5-7-17(8-6-16)18-9-12-20(13-10-18)28(26,27)25-22-14-11-19-3-1-2-4-21(19)24-22/h1-14,25H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C]1=CC=c2c(=[N]=1)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748866
ChEMBL ID 2377209
Visibility Public
Molecule Tags

Format

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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 Time2:42:05 (hh:mm:ss)

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