C17H14N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5Z0S
FormulaC17H14N2O5S
IUPAC InChI Key
MYOVFYNFXBOCBD-VHEBQXMUSA-N
IUPAC InChI
InChI=1S/C17H16N2O5S/c1-24-16-5-3-2-4-14(16)18-19-17-13-8-7-12(25(21,22)23)10-11(13)6-9-15(17)20/h2-10,20-23H,1H3/b19-18+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OS(O)(O)c1cc2ccc(O)c(c2cc1)/N=N/c1c(OC)cccc1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763326
ChEMBL ID 3325988
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time12:28:05 (hh:mm:ss)

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