C18H22N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2FYD
FormulaC18H22N2O
IUPAC InChI Key
YBXZPLZDSYVTIE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H22N2O/c1-15-10-12-17(13-11-15)20-18(21)19-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H2,19,20,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)C)NCCCCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734386
ChEMBL ID 1704233
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:43:59 (hh:mm:ss)

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