C19H20ClNO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HR92
FormulaC19H20ClNO2
IUPAC InChI Key
MIBPKOFRCFCING-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C19H20ClNO2/c20-15-8-9-18(22)17(12-15)16(14-6-2-1-3-7-14)13-19(23)21-10-4-5-11-21/h1-3,6-9,12,16,22H,4-5,10-11,13H2/t16-/m1/s1
IUPAC Name
(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)[C@@H](c1ccccc1)CC(=O)N1CCCC1)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727224
ChEMBL ID 1493938
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time4:22:00 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use