C19H19N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NQV3
FormulaC19H19N5O
IUPAC InChI Key
SPABBLGEKOWLOG-UONOGXRCSA-N
IUPAC InChI
InChI=1S/C19H19N5O/c25-19(18-16-7-13-6-14(13)8-17(16)22-23-18)21-15-9-20-24(11-15)10-12-4-2-1-3-5-12/h1-5,9,11,13-14H,6-8,10H2,(H,21,25)(H,22,23)/t13-,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1n[nH]c2c1C[C@@H]1C[C@@H]1C2)Nc1cnn(c1)Cc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825931
ChEMBL ID 3298368
Visibility Public
Molecule Tags

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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 Time2:06:46 (hh:mm:ss)

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