C24H21N3O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)49AR
FormulaC24H21N3O6
IUPAC InChI Key
BKPQSPSXXZZMBL-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C24H21N3O6/c1-13-9-22(29)33-20-11-15(5-6-16(13)20)32-12-21(28)25-14-4-7-18-17(10-14)24(31)27-8-2-3-19(27)23(30)26-18/h4-7,9-11,19H,2-3,8,12H2,1H3,(H,25,28)(H,26,30)/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)COc1ccc2c(c1)oc(=O)cc2C
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID613243
Visibility Public
Molecule Tags

Format

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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 Time0:02:03 (hh:mm:ss)

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