C21H15ClN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)46PB
FormulaC21H15ClN2O3S
IUPAC InChI Key
ODLRCAJAQIZBOD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15ClN2O3S/c22-17-12-10-15(11-13-17)14-28(25,26)19-9-5-4-8-18(19)21-24-23-20(27-21)16-6-2-1-3-7-16/h1-13H,14H2
IUPAC Name
2-[2-[(4-chlorophenyl)methylsulfonyl]phenyl]-5-phenyl-1,3,4-oxadiazole
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)CS(=O)(=O)c1ccccc1c1nnc(o1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727215
ChEMBL ID 1493768
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:14:06 (hh:mm:ss)

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