C22H16N4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GFV3
FormulaC22H16N4O3S2
IUPAC InChI Key
GBFMPEPYSHDHKE-WRAMULFQSA-N
IUPAC InChI
InChI=1S/C22H16N4O3S2/c27-21(28)18-6-3-5-15(23-18)13-8-9-20-14(12-13)16(10-11-31(20)29)25-26-22-24-17-4-1-2-7-19(17)30-22/h1-9,12,26H,10-11H2,(H,27,28)/b25-16-/t31-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C]1=CC=CC(=[N]=1)c1ccc2c(c1)/C(=N\NC1=[N]=[C]3=CC=CC=C3S1)/CC[S@@+]2=[O-]
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022692
ChEMBL ID 2398258
Visibility Public
Molecule Tags

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 Time2:46:02 (hh:mm:ss)

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