C20H23N2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6H1E
FormulaC20H23N2O6
IUPAC InChI Key
MBAISJUQWDVPMF-WMZOPIPTSA-N
IUPAC InChI
InChI=1S/C20H26N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,16,18,21,25-26H,3,10H2,1-2,4-5H3/t16-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@H]1C(=C)NC(=C([C@H]1c1ccccc1N(O)O)C(=O)OCC(C)C)C
Number of atoms51
Net Charge-1
Forcefieldmultiple
Molecule ID607286
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 Time3:34:23 (hh:mm:ss)

Similar compounds (1-2 of 2)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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