C21H25NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YONH
FormulaC21H25NO3
IUPAC InChI Key
XVWHWYXOFYKRAC-FQEVSTJZSA-N
IUPAC InChI
InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-14,20,23-24H,9,15-16H2,1-2H3/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H](C(c1ccccc1)(c1ccccc1)O)OCC1=CCC[N]1(C)C
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID607306
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time6:58:20 (hh:mm:ss)

Similar compounds (1-2 of 2)

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Experimental Solvation Free Energies (0-0 of 0)

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