C17H19N5O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4ZIB
FormulaC17H19N5O5S
IUPAC InChI Key
XFMVTPIVZKHRDL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N5O5S/c1-21-14-13(15(24)22(2)17(21)25)19-16(20-14)28-8-12(23)18-9-5-6-10(26-3)11(7-9)27-4/h5-7,20H,8H2,1-4H3,(H,18,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1OC)NC(=O)CSC1=[N]=[C]2=C(N1)N(C)C(=O)N(C2=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028315
ChEMBL ID 3360902
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 Time5:12:06 (hh:mm:ss)

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