C17H15N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YQ7A
FormulaC17H15N5O3S
IUPAC InChI Key
GODOAAQUHDQZJJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N5O3S/c1-20-10-12(16(24)25)14(23)11-2-3-13(19-15(11)20)21-5-7-22(8-6-21)17-18-4-9-26-17/h2-4,9-11H,5-8H2,1H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C=C(C(=O)O)C(=O)[C@@H]2C1=[N]=C(C=C2)N1CCN(CC1)c1nccs1
Number of atoms41
Net Charge-2
Forcefieldmultiple
Molecule ID1713622
ChEMBL ID 576629
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 Time3:32:05 (hh:mm:ss)

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