C23H25N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D3CI
FormulaC23H25N3O5
IUPAC InChI Key
JPRDDYORGAEZBX-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C23H25N3O5/c1-23(2,3)31-22(30)26-19(12-14-13-24-17-10-6-4-8-15(14)17)20(27)25-18-11-7-5-9-16(18)21(28)29/h4-11,13,19,24H,12H2,1-3H3,(H,25,27)(H,26,30)(H,28,29)/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(OC(C)(C)C)N[C@H](C(=O)Nc1ccccc1C(=O)O)Cc1c[nH]c2c1cccc2
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID609901
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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Topology History

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 Time0:04:19 (hh:mm:ss)

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