C19H16N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5KT2
FormulaC19H16N5O2
IUPAC InChI Key
YYJLJKUGHJUYFI-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C19H18N5O2/c1-2-26-18(25)15-16(13-8-4-3-5-9-13)23-19-21-12-22-24(19)17(15)14-10-6-7-11-20-14/h3-9,11-12,17H,2,10H2,1H3,(H,21,22,23)/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1=C(Nc2n([C@H]1C1=[N]=CC=CC1)ncn2)c1ccccc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1734317
ChEMBL ID 1702881
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 Time6:58:04 (hh:mm:ss)

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