C19H19NO3S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y9KX
FormulaC19H19NO3S2
IUPAC InChI Key
LWYNLNDYTYNIIV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19NO3S2/c1-19(2)12-16(18(24)20-3)15-11-14(9-10-17(15)23-19)25(21,22)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,20,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/N=C(\C1=CC(C)(C)Oc2c1cc(cc2)S(=O)(=O)c1ccccc1)/S
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769080
ChEMBL ID 45368
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 Time2:10:03 (hh:mm:ss)

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