C22H30NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HK9C
FormulaC22H30NO3
IUPAC InChI Key
OITONBJXKGIGAB-JXAVKSRESA-N
IUPAC InChI
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,11-14,17-18,20,25H,3-4,6,9-10,15-16H2,1-2H3/b17-11+,18-12+/t22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(CC)/C=C/C=C/OC(=O)[C@@](O)(c1ccccc1)C1CCCCC1
Number of atoms56
Net Charge-1
Forcefieldmultiple
Molecule ID603930
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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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 Time5:09:13 (hh:mm:ss)

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