C16H12ClN3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VE57
FormulaC16H12ClN3O2S
IUPAC InChI Key
RMPMRQOLIKLAGT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12ClN3O2S/c17-11-3-1-10(2-4-11)8-22-12-5-6-13-14(7-12)23-9-15-18-19-16(21)20(13)15/h1-7H,8-9H2,(H,19,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)COc1ccc2c(c1)SCc1n2c(=O)[nH]n1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341263
ChEMBL ID 2430520
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 Time1 day, 17:26:22 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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