C19H17ClN6O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TGX5
FormulaC19H17ClN6O3
IUPAC InChI Key
FRZXORQJVSDDPW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19ClN6O3/c20-14-9-12(4-5-15(14)29-10-13-3-1-2-6-21-13)24-17-16-18(23-11-22-17)25-26-19(16)28-8-7-27/h1-2,4-6,9,11,16,24-25,27H,3,7-8,10H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=CCC(=[N]=C1)COc1ccc(cc1Cl)NC1=[N]=[CH]=[N]=C2NN=C([C@@H]12)OCCO
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1918000
ChEMBL ID 257861
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 Time3:48:05 (hh:mm:ss)

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