C18H20N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UZR5
FormulaC18H20N4O4S
IUPAC InChI Key
VMPNHOKDPVIFMY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N4O4S/c23-17(20-11-14-2-1-8-19-10-14)21-15-3-5-16(6-4-15)27(24,25)22-9-7-18(22)12-26-13-18/h1-6,8,10H,7,9,11-13H2,(H2,20,21,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)S(=O)(=O)N1CCC21COC2)NCC1=CC=[CH]=[N]=C1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022634
ChEMBL ID 2393160
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 Time1:52:03 (hh:mm:ss)

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