C17H24NO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1EI8
FormulaC17H24NO2
IUPAC InChI Key
CHEZZQMQVGZPLR-HZPDHXFCSA-N
IUPAC InChI
InChI=1S/C17H24NO2/c1-4-5-13-6-8-14(9-7-13)15-10-11-18(2)12-16(15)17(19)20-3/h4,6-9,15-16,18H,1,5,10-12H2,2-3H3/t15-,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CCc1ccc(cc1)[C@H]1CC[NH](C[C@H]1C(=O)OC)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1754980
ChEMBL ID 3349885
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 Time1:14:22 (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