C17H20N2O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OHU7
FormulaC17H20N2O4
IUPAC InChI Key
PTVOZHMLKATFRC-FPCVCCKLSA-N
IUPAC InChI
InChI=1S/C17H20N2O4/c20-9-14-16(22)15(21)13(19-14)8-18-17(23)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-16,19-22H,8-9H2,(H,18,23)/t13-,14-,15-,16+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1N[C@@H]([C@H]([C@H]1O)O)CNC(=O)c1cccc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1754983
ChEMBL ID 3350093
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 Time2:02:23 (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