C18H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FDJR
FormulaC18H19N3O3
IUPAC InChI Key
CKEVQJNBTZDXDZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O3/c22-18(15-2-1-5-19-11-15)21-8-6-20(7-9-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-5,10-11H,6-9,12-13H2
IUPAC Name
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
Common Name
Canonical SMILES (Daylight)
O=C(C1=CC=[CH]=[N]=C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719598
ChEMBL ID 1333677
Visibility Public
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1H NMR Spectrum

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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 Time1:50:12 (hh:mm:ss)

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