C19H25N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5PP8
FormulaC19H25N3O
IUPAC InChI Key
FRWUXUOKHFDIMI-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C19H25N3O/c1-2-3-4-5-17(13-22-11-10-20-14-22)15-6-8-18-16(12-15)7-9-19(23)21-18/h6,8,10-12,14,17H,2-5,7,9,13H2,1H3,(H,21,23)/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H](c1ccc2c(c1)CCC(=O)N2)CN1C=[N]=[CH]=C1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048709
ChEMBL ID 157346
Visibility Public
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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 Time2:11:24 (hh:mm:ss)

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