C22H32NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CNH3
FormulaC22H32NO3
IUPAC InChI Key
MOYSNDIKKZUEQW-FCHUYYIVSA-N
IUPAC InChI
InChI=1S/C22H32NO3/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/h3,5,7-8,13-14,20-21,23-25H,1,4,6,9-10,15-18H2,2H3/t21-,22+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[NH](CC#CCO[C@@H]([C@@](c1ccccc1)(C1CCCCC1)O)O)C=C
Number of atoms58
Net Charge1
Forcefieldmultiple
Molecule ID603859
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time3:29:41 (hh:mm:ss)

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