C16H17N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QFLI
FormulaC16H17N4O4S
IUPAC InChI Key
PSPJPYUIUIDRTJ-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C16H19N4O4S/c21-16(15-11-17-7-8-18-15)20-12-3-5-14(6-4-12)25(22,23)19-10-13-2-1-9-24-13/h3-8,13,19H,1-2,9-11H2,(H,20,21)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=[N]=CC=NC1)Nc1ccc(cc1)S(=O)(=O)NC[C@@H]1CCCO1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1719560
ChEMBL ID 1332815
Visibility Public
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NMR Parameters

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 Time2:09:41 (hh:mm:ss)

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