C18H20N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NZ6Y
FormulaC18H20N4O4S
IUPAC InChI Key
GDVCMXHZTZZRET-HOTGVXAUSA-N
IUPAC InChI
InChI=1S/C18H20N4O4S/c23-18(20-10-13-2-1-7-19-9-13)21-14-3-5-17(6-4-14)27(24,25)22-11-16-8-15(22)12-26-16/h1-7,9,15-16H,8,10-12H2,(H2,20,21,23)/t15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@H]1CO2)NCC1=CC=[CH]=[N]=C1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022632
ChEMBL ID 2393159
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:36:06 (hh:mm:ss)

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