C22H18N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LBJ4
FormulaC22H18N2O3S
IUPAC InChI Key
HARAYOXQRWKVHJ-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C22H20N2O3S/c25-21(13-16-7-2-1-3-8-16)24-18-10-4-5-11-19(18)28-20(14-22(26)27)17-9-6-12-23-15-17/h1-12,15,20H,13-14H2,(H,24,25)(H,26,27)/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C[C@@H](c1cccnc1)Sc1ccccc1NC(=O)Cc1ccccc1
Number of atoms46
Net Charge-2
Forcefieldmultiple
Molecule ID2048761
ChEMBL ID 158883
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 Time4:12:05 (hh:mm:ss)

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