C17H14N8O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VRIB
FormulaC17H14N8O4S
IUPAC InChI Key
TZGRGDVIMXEUPA-UFWORHAWSA-N
IUPAC InChI
InChI=1S/C17H14N8O4S/c1-28-11-7-9(4-5-10(11)26)8-19-21-17(27)13-14(12-3-2-6-30-12)25(24-20-13)16-15(18)22-29-23-16/h2-8,26H,1H3,(H2,18,22)(H,21,27)/b19-8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=N/NC(=O)[C]2=[N]=NN(C=2c2cccs2)c2nonc2N)ccc1O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823694
ChEMBL ID 3191546
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:50:11 (hh:mm:ss)

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