C21H18N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3CSU
FormulaC21H18N2O5S
IUPAC InChI Key
LUMUKYLYKCOOME-NRFANRHFSA-N
IUPAC InChI
InChI=1S/C21H18N2O5S/c1-21(13-14-5-3-2-4-6-14)17-11-12-23(19(24)18(17)20(25)28-21)15-7-9-16(10-8-15)29(22,26)27/h2-12H,13H2,1H3,(H2,22,26,27)/t21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@@](c2c1c(=O)n(cc2)c1ccc(cc1)S(=O)(=O)N)(C)Cc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022331
ChEMBL ID 2376189
Visibility Public
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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 Time1 day, 5:39:09 (hh:mm:ss)

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