C19H19NO6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NN9U
FormulaC19H19NO6S
IUPAC InChI Key
QJGUTMFKTDMGKB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19NO6S/c21-19(24-12-14-3-8-17-18(11-14)26-13-25-17)15-4-6-16(7-5-15)27(22,23)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)S(=O)(=O)N1CCCC1)OCc1ccc2c(c1)OCO2
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937101
ChEMBL ID 1550137
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 Time2:22:27 (hh:mm:ss)

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