C23H32NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SXEU
FormulaC23H32NO3
IUPAC InChI Key
VLVREKJDODDSGY-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C23H32NO3/c1-4-23(2,3)24-16-19(25)17-27-22-13-9-8-12-20(22)21(26)15-14-18-10-6-5-7-11-18/h5-13,19,25H,4,14-17,24H2,1-3H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC([NH2]C[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O)(C)C
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568833
ChEMBL ID 441809
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:

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 Time4 days, 14:35:58 (hh:mm:ss)

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