C23H21BrN2O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3ZU0
FormulaC23H21BrN2O4S2
IUPAC InChI Key
WIDWFTWMNLLTTH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H21BrN2O4S2/c24-17-5-8-20-19(14-17)23(22(28)26(20)15-16-3-6-18(27)7-4-16)9-11-25(12-10-23)32(29,30)21-2-1-13-31-21/h1-8,13-14,27H,9-12,15H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1ccc2c(c1)C1(CCN(CC1)S(=O)(=O)c1cccs1)C(=O)N2Cc1ccc(cc1)O
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID36713
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 9:49:24 (hh:mm:ss)

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