C17H19N3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PQIF
FormulaC17H19N3O7S
IUPAC InChI Key
NOQXCGVEVGDSAE-RYUDHWBXSA-N
IUPAC InChI
InChI=1S/C17H20N3O7S/c1-11-9-19(10-12(2)26-11)28(24,25)14-5-3-13(4-6-14)18-17(21)15-7-8-16(27-15)20(22)23/h3-8,11-12H,9-10H2,1-2H3,(H,18,21)(H,22,23)/t11-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccc(o1)[N+](=O)[O-]
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028310
ChEMBL ID 3360713
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:24:04 (hh:mm:ss)

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