C15H10ClN3O4S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YOME
FormulaC15H10ClN3O4S2
IUPAC InChI Key
NPJXZZKSLBYITJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H11ClN3O4S2/c16-11-2-1-3-13(8-11)25(22,23)18-15-17-14(9-24-15)10-4-6-12(7-5-10)19(20)21/h1-9,18H,(H,20,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)S(=O)(=O)NC1=[N]=[C](=CS1)c1ccc(cc1)[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342022
ChEMBL ID 3134361
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:

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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 Time2 days, 18:06:02 (hh:mm:ss)

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Calculated Solvation Free Energy

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