C23H27N2O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3G74
FormulaC23H27N2O6
IUPAC InChI Key
DOJMTWXDZKUIEC-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C23H27N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,24,27H,8-11,13-15H2,1H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)N1C[C@@H](OC1=O)C[NH]1CC[C@](CC1)(O)c1ccc2c(c1)OCO2
Number of atoms58
Net Charge1
Forcefieldmultiple
Molecule ID568916
ChEMBL ID 45686
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:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 12:36:11 (hh:mm:ss)

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