C18H21N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZSZW
FormulaC18H21N3O4S
IUPAC InChI Key
JVBIKRUXOHUTOH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21N3O4S/c22-18(20-14-15-5-4-10-19-13-15)25-16-6-8-17(9-7-16)26(23,24)21-11-2-1-3-12-21/h4-10,13H,1-3,11-12,14H2,(H,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Oc1ccc(cc1)S(=O)(=O)N1CCCCC1)NCC1=CC=[CH]=[N]=C1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022602
ChEMBL ID 2391589
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 Time1:14:29 (hh:mm:ss)

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