C22H17Cl2N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0OUM
FormulaC22H17Cl2N3O3S
IUPAC InChI Key
ZUOBXCIPMDWWFZ-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C22H17Cl2N3O3S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-27(25-21)22(28)26-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H,26,28)/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=O)NS(=O)(=O)c1ccc(cc1)Cl
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048739
ChEMBL ID 156027
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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:

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Data

Current Processing StateCompleted
Total Processing Time4:26:06 (hh:mm:ss)

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