C23H17N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K4OP
FormulaC23H17N4OS
IUPAC InChI Key
SKEWKLFDJAOJOK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H21N4OS/c1-2-4-18(5-3-1)13-27-11-10-21-22(27)24-15-25-23(21)28-20-8-6-17(7-9-20)12-19-14-29-16-26-19/h1-11,16,21H,12-15H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S1CC(=[N]=C1)Cc1ccc(cc1)OC1=NCN=C2[C@H]1C=CN2Cc1ccccc1
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2016822
ChEMBL ID 2012253
Visibility Public
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NMR Parameters

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 Time2:30:02 (hh:mm:ss)

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