C19H16N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JZ7R
FormulaC19H16N5O
IUPAC InChI Key
GRXLVPFQJGKPAK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N5O/c1-3-24-18-15(11-14-10-12(2)4-5-16(14)21-18)17(23-24)22-19(25)13-6-8-20-9-7-13/h4-11,14H,3H2,1-2H3,(H,22,23,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1nc(c2=C[C@@H]3C(=[N]=c12)C=CC(=C3)C)NC(=O)c1ccncc1
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1572473
ChEMBL ID 1307515
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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Data

Current Processing StateCompleted
Total Processing Time1:46:26 (hh:mm:ss)

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