C22H16N5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M8WP
FormulaC22H16N5O2S
IUPAC InChI Key
PPZYWDHWYUPANX-ONUIUJJFSA-N
IUPAC InChI
InChI=1S/C22H19N5O2S/c28-21(29)19-6-3-5-15(24-19)13-8-9-16-14(12-13)17(10-11-23-16)26-27-22-25-18-4-1-2-7-20(18)30-22/h1-3,6-9,12,23,27H,4-5,10-11H2,(H,28,29)/b26-17-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1=[N]=C(CC=C1)c1ccc2c(c1)/C(=N\NC1=[N]=C3C(=CC=CC3)S1)/CCN2
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022691
ChEMBL ID 2398255
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time3:09:45 (hh:mm:ss)

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