C15H16N2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZBY1
FormulaC15H16N2O5S
IUPAC InChI Key
CESOOBLNZLXFML-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16N2O5S/c1-23(21,22)17-13-7-3-4-10-11(13)5-2-6-12(10)15(20)16-9-8-14(18)19/h2-7,17H,8-9H2,1H3,(H,16,20)(H,18,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCNC(=O)c1cccc2c1cccc2NS(=O)(=O)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID613156
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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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:

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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time14:48:01 (hh:mm:ss)

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Calculated Solvation Free Energy

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