C20H18N4O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q1FR
FormulaC20H18N4O6S
IUPAC InChI Key
KRYPLSSHPYCPNV-FYJGNVAPSA-N
IUPAC InChI
InChI=1S/C20H18N4O6S/c1-13(17-11-15(25)7-10-20(17)26)21-22-18-9-8-16(12-19(18)24(27)28)31(29,30)23-14-5-3-2-4-6-14/h2-12,22-23,25-26H,1H3/b21-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(c(c1)/C(=N/Nc1ccc(cc1N(=O)=O)S(=O)(=O)Nc1ccccc1)/C)O
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID598201
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 Time15:43:13 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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