C21H25ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IAR6
FormulaC21H25ClN2O3
IUPAC InChI Key
SFNXNMMPLWGLIE-OAQYLSRUSA-N
IUPAC InChI
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,16,21,25-26H,10-15H2/t21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=COCCN1CCN(CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1)O
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID606813
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time12:19:18 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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