C17H18N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AL92
FormulaC17H18N4O4S
IUPAC InChI Key
HCTWERQNUGJLNY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N4O4S/c1-25-10-4-5-11-12(8-10)26-15(18-11)19-13(22)9-21-14(23)17(20-16(21)24)6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H,19,22)(H,20,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC=[C]2=[N]=C(SC2=C1)NC(=O)CN1C(=O)NC2(C1=O)CCCC2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805123
ChEMBL ID 1593202
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 Time4:04:27 (hh:mm:ss)

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