C17H16N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NMXC
FormulaC17H16N4O3S
IUPAC InChI Key
YTUONBJKSAPACR-GIJQJNRQSA-N
IUPAC InChI
InChI=1S/C17H16N4O3S/c1-21-13-5-3-2-4-12(13)19-17(21)25-10-16(24)20-18-9-11-6-7-14(22)15(23)8-11/h2-9,22-23H,10H2,1H3,(H,20,24)/b18-9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CSC1=[N]=[C]2=CC=CC=C2N1C)N/N=C/c1ccc(c(c1)O)O
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273155
ChEMBL ID 1982222
Visibility Public
Molecule Tags

Format

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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 (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 Time3:30:05 (hh:mm:ss)

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