C18H23N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HMY7
FormulaC18H23N2O2
IUPAC InChI Key
SJFYNRUTUFLEEO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H23N2O2/c1-11-10-16(21)20(9-8-19(4)5)18-14(11)6-7-15-17(18)12(2)13(3)22-15/h6-7,10,19H,8-9H2,1-5H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH](CCn1c(=O)cc(c2c1c1c(cc2)oc(c1C)C)C)C
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1781248
ChEMBL ID 488281
Visibility Public
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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 Time2:29:55 (hh:mm:ss)

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