2-[(3,4-Dichlorobenzyl)sulfanyl]-5-[(2S)-2-pyrrolidinyl]-1,3,4-oxadiazole | C13H13Cl2N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DCEM
FormulaC13H13Cl2N3OS
IUPAC InChI Key
FOZKVQYIRKDVEM-NSHDSACASA-N
IUPAC InChI
InChI=1S/C13H13Cl2N3OS/c14-9-4-3-8(6-10(9)15)7-20-13-18-17-12(19-13)11-2-1-5-16-11/h3-4,6,11,16H,1-2,5,7H2/t11-/m0/s1
IUPAC Name
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole
Common Name2-[(3,4-Dichlorobenzyl)sulfanyl]-5-[(2S)-2-pyrrolidinyl]-1,3,4-oxadiazole
Canonical SMILES (Daylight)
Clc1ccc(cc1Cl)CSc1nnc(o1)[C@@H]1CCCN1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249276
ChemSpider ID579094
ChEMBL ID 1622677
Visibility Public
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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 (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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:04:59 (hh:mm:ss)

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