C17H22N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MMO3
FormulaC17H22N2O2
IUPAC InChI Key
PCIMEOIYJHGTNG-QEQCGCAPSA-N
IUPAC InChI
InChI=1S/C17H22N2O2/c1-12(5-10-16(18)20)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13H,1-4H3,(H2,18,20)/b10-5+,12-11+/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)c1ccc(cc1)N(C)C)/C=C(/C=C/C(=O)N)\C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755016
ChEMBL ID 3353921
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:38:05 (hh:mm:ss)

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