C19H19N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5D2U
FormulaC19H19N5O3S
IUPAC InChI Key
SPMMQJFOUIZPPM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19N5O3S/c25-18(13-4-5-13)21-19-20-17-3-1-2-16(24(17)22-19)12-6-8-14(9-7-12)23-28(26,27)15-10-11-15/h1-3,6-9,13,15,23H,4-5,10-11H2,(H,21,22,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1CC1)N[C]1=[N]=c2n(N=1)c(ccc2)c1ccc(cc1)NS(=O)(=O)C1CC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028287
ChEMBL ID 3360348
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time6:34:06 (hh:mm:ss)

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