C19H16N2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CB0W
FormulaC19H16N2O5S
IUPAC InChI Key
OPCRBHPWOPQHRD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16N2O5S/c1-27(25,26)21-17-7-3-4-14-15(17)5-2-6-16(14)18(22)20-13-10-8-12(9-11-13)19(23)24/h2-11,21H,1H3,(H,20,22)(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cccc2c1cccc2NS(=O)(=O)C)Nc1ccc(cc1)C(=O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID613155
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time7:58:05 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

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Experimental Solvation Free Energies (0-0 of 0)

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