C20H17N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7MWC
FormulaC20H17N3O2S
IUPAC InChI Key
VHHAJMQQRMQNDE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17N3O2S/c1-14-3-12-20(22-15(14)2)23-26(24,25)19-10-8-18(9-11-19)17-6-4-16(13-21)5-7-17/h3-12,23H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C]1=CC=C(C(=[N]=1)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748865
ChEMBL ID 2377206
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:

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Data

Current Processing StateCompleted
Total Processing Time2:03:43 (hh:mm:ss)

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