C18H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1UY2
FormulaC18H17N3O4S
IUPAC InChI Key
MCHUTPWPBRZRBK-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C18H17N3O4S/c1-11(22)19-14-6-2-12(3-7-14)17(25)20-21-16(24)10-26-18(21)13-4-8-15(23)9-5-13/h2-9,18,23H,10H2,1H3,(H,19,22)(H,20,25)/t18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)NC(=O)C)NN1C(=O)CS[C@H]1c1ccc(cc1)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741539
ChEMBL ID 1975290
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:04:25 (hh:mm:ss)

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