N-[(3S)-2-Oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-3-pyrrolidinyl]thieno[3,2-b]pyridine-2-sulfonamide | C19H17N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZAZD
FormulaC19H17N5O3S2
IUPAC InChI Key
WRFGPRSBSDWONG-MBIQTGHCSA-N
IUPAC InChI
InChI=1S/C19H19N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-2,5-6,8-10,14,17,22-23H,3-4,7,11H2/t14-,17?/m0/s1
IUPAC Name
Common NameN-[(3S)-2-Oxo-1-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)-3-pyrrolidinyl]thieno[3,2-b]pyridine-2-sulfonamide
Canonical SMILES (Daylight)
O=S(=O)(N[C@H]1CCN(C1=O)Cc1cc2c(C=[N]=CC2)[nH]1)C1=CC2=[N]=CC=C[C@H]2S1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID313495
ChemSpider ID393112
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 11:04:43 (hh:mm:ss)

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