C19H22N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)26UI
FormulaC19H22N2O2S
IUPAC InChI Key
UTXSUQVIGKGSFQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22N2O2S/c1-15-7-5-8-16(13-15)19(23)21-14-18(22)20-11-6-12-24-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,20,22)(H,21,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CNC(=O)c1cccc(c1)C)NCCCSc1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937139
ChEMBL ID 1551264
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:28:25 (hh:mm:ss)

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