C23H30NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QUKX
FormulaC23H30NO3
IUPAC InChI Key
PAYYRCHECZYNNV-HSZRJFAPSA-N
IUPAC InChI
InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,17,22-23,25H,1,14-15H2,2-5H3/t23-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](C1c2ccccc2Oc2c1cccc2)OCC[N](C(=C)C)(C(C)C)C
Number of atoms57
Net Charge1
Forcefieldmultiple
Molecule ID604144
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 Time3:49:12 (hh:mm:ss)

Similar compounds (1-1 of 1)

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Experimental Solvation Free Energies (0-0 of 0)

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