C17H19N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)49ZU
FormulaC17H19N5OS
IUPAC InChI Key
XKFOUHYOVBVBMT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N5OS/c1-10-7-8-12-14(23)13(9-18-15(12)19-10)16-21-22-17(24-16)20-11-5-3-2-4-6-11/h7-9,11-12,18H,2-6H2,1H3,(H,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1CCC(CC1)Nc1nnc(s1)C1=CNC2=[N]=C(C=C[C@H]2C1=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741561
ChEMBL ID 1976367
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:12:26 (hh:mm:ss)

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