C19H16N3O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UD1D
FormulaC19H16N3O7S
IUPAC InChI Key
GMJLYCKMJMHTFB-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C19H18N3O7S/c1-11(23)22-30(27,28)16(18-21-14-4-2-3-5-15(14)29-18)10-12-6-8-13(9-7-12)20-17(24)19(25)26/h2,4-9,16H,3,10H2,1H3,(H,20,24)(H,22,23)(H,25,26)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)NS(=O)(=O)[C@@H](C1=[N]=C2C(=CCC=C2)O1)Cc1ccc(cc1)NC(=O)C(=O)O
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022380
ChEMBL ID 2377805
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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Current Processing StateCompleted
Total Processing Time3:11:49 (hh:mm:ss)

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