N-Hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]-2-thiophenecarboxamide | C18H16N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HA3
FormulaC18H16N4O3S
IUPAC InChI Key
IUHSHPNGEGUBQJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,13,25H,8-9,11H2,(H,20,23)
IUPAC Name
Common NameN-Hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]-2-thiophenecarboxamide
Canonical SMILES (Daylight)
ONC(=O)c1ccc(s1)C(=O)N1CCN2C(=[N]=C[C@H]2c2ccccc2)C1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID12584
ChemSpider ID22377325
PDB hetId HA3
Visibility Public
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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 Time2 days, 19:48:45 (hh:mm:ss)

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