C19H18N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EPOQ
FormulaC19H18N4O
IUPAC InChI Key
RCBIEOZPGBFQBI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N4O/c1-3-17-21-15-6-4-5-7-16(15)22(17)12-14-10-19(24)23-11-13(2)8-9-18(23)20-14/h4-11H,3,12H2,1-2H3
IUPAC Name
2-[(2-ethylbenzimidazol-1-yl)methyl]-7-methylpyrido[2,1-b]pyrimidin-4-one
Common Name
Canonical SMILES (Daylight)
CCC1=[N]=[C]2=CC=CC=C2N1C[C]1=CC(=O)n2c(=[N]=1)ccc(c2)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572451
ChEMBL ID 1306711
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:23:47 (hh:mm:ss)

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