C17H18N2O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EO0V
FormulaC17H18N2O5
IUPAC InChI Key
RSSJMBYFDKAOFE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18N2O5/c1-4-22-17(21)14-9(2)15(18-10(14)3)16(20)19-11-5-6-12-13(7-11)24-8-23-12/h5-7,18H,4,8H2,1-3H3,(H,19,20)
IUPAC Name
ethyl 5-(1,3-benzodioxol-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1c(C)[nH]c(c1C)C(=O)Nc1ccc2c(c1)OCO2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572463
ChEMBL ID 1306966
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 Time1:38:26 (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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation