C19H19N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S1W5
FormulaC19H19N5O
IUPAC InChI Key
JWJTUBXHUXPMQH-CTYIDZIISA-N
IUPAC InChI
InChI=1S/C19H19N5O/c20-10-14-8-12(17-11-22-19-16(17)2-1-7-21-19)9-18(24-14)23-13-3-5-15(25)6-4-13/h1-2,7-9,11,13,15,22-23,25H,3-6H2/t13-,15-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CC1=[N]=[C](=CC(=C1)c1c[nH]c2=[N]=[CH]=CC=c12)N[C@@H]1CC[C@H](CC1)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820046
ChEMBL ID 2322675
Visibility Public
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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 Time4:26:00 (hh:mm:ss)

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