C17H20N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NTHL
FormulaC17H20N2O3S
IUPAC InChI Key
RMKGBJHRBOBCKZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N2O3S/c1-14-7-9-16(10-8-14)23(21,22)19-12-11-17(20)18-13-15-5-3-2-4-6-15/h2-10,19H,11-13H2,1H3,(H,18,20)
IUPAC Name
3-[(4-methylphenyl)sulfonylamino]-N-(phenylmethyl)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(NCc1ccccc1)CCNS(=O)(=O)c1ccc(cc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734345
ChEMBL ID 1703300
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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Topology History

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 Time2:32:05 (hh:mm:ss)

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