C25H32N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IFQY
FormulaC25H32N2O6
IUPAC InChI Key
ZXLDMNUMSIQRHW-IQGLISFBSA-N
IUPAC InChI
InChI=1S/C25H32N2O6/c1-3-17-12-23(30)33-24-16(2)20(8-7-19(17)24)32-15-21(28)26-13-22(29)27-11-10-25(31)9-5-4-6-18(25)14-27/h7-8,12,18,31H,3-6,9-11,13-15H2,1-2H3,(H,26,28)/t18-,25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)N1CC[C@]2([C@@H](C1)CCCC2)O
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID613311
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 Time0:02:11 (hh:mm:ss)

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