C28H30N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MCNS
FormulaC28H30N2O3
IUPAC InChI Key
UTRBCLCQRRIONZ-OSHJFMDRSA-N
IUPAC InChI
InChI=1S/C28H32N2O3/c1-5-29(6-2)18-13-14-22-23(15-18)32-24-16-19(30(7-3)8-4)17-25-27(24)26(22)20-11-9-10-12-21(20)28(31)33-25/h9-18,22,25H,5-8H2,1-4H3/t18?,22?,25-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(CC)[C@@H]1C=C[C@H]2C3=C4C(=CC(=C[C@@H]4OC(=O)c4c3cccc4)N(CC)CC)OC2=C1
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID1156684
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:04:04 (hh:mm:ss)

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