(1R)-1-(4-Aminophenyl)-2-[(2S)-2-butanylamino]ethanol | C12H20N2O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)91SG
FormulaC12H20N2O
IUPAC InChI Key
UWYLQWLJGMLJQF-CABZTGNLSA-N
IUPAC InChI
InChI=1S/C12H20N2O/c1-3-9(2)14-8-12(15)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8,13H2,1-2H3/t9-,12-/m0/s1
IUPAC Name
Common Name(1R)-1-(4-Aminophenyl)-2-[(2S)-2-butanylamino]ethanol
Canonical SMILES (Daylight)
CC[C@@H](NC[C@@H](c1ccc(cc1)N)O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338088
ChemSpider ID34994893
ChEMBL ID 2106647
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 Time17:55:57 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation