C15H14N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JJVZ
FormulaC15H14N2O4S
IUPAC InChI Key
CVTWWUQHTBCDEB-LICLKQGHSA-N
IUPAC InChI
InChI=1S/C15H14N2O4S/c1-21-15(18)12-4-6-13(7-5-12)17-10-11-2-8-14(9-3-11)22(16,19)20/h2-10H,1H3,(H2,16,19,20)/b17-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)/N=C/c1ccc(cc1)S(=O)(=O)N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID361844
ChEMBL ID 255174
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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Data

Current Processing StateCompleted
Total Processing Time3 days, 7:10:41 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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