C17H18NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V1GD
FormulaC17H18NO5S
IUPAC InChI Key
LWFJDIDSRSLZTE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19NO5S/c1-3-11-5-6-12(4-2)16(9-11)24(22,23)18-13-7-8-15(19)14(10-13)17(20)21/h5-10,18-19H,3-4H2,1-2H3,(H,20,21)
IUPAC Name
5-[(2,5-diethylphenyl)sulfonylamino]-2-hydroxybenzoic acid
Common Name
Canonical SMILES (Daylight)
CCc1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)C(=O)O)O)CC
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID364743
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 Time15:18:10 (hh:mm:ss)

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