C20H20N6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DFL6
FormulaC20H20N6S
IUPAC InChI Key
KHJNKFNYCCVCRT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20N6S/c21-20-26-25-19(27-20)12-8-9-16-14(10-12)15(11-22-16)17-6-3-7-18(24-17)23-13-4-1-2-5-13/h3,6-11,13,22-23H,1-2,4-5H2,(H2,21,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Nc1nnc(s1)c1ccc2c(c1)c(c[nH]2)[C]1=CC=CC(=[N]=1)NC1CCCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028409
ChEMBL ID 3394069
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:42:05 (hh:mm:ss)

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