C16H19ClN2O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K05R
FormulaC16H19ClN2O4
IUPAC InChI Key
GHZVLZSZQFNZBN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H19ClN2O4/c1-2-23-7-3-6-18-14(20)9-12-11-8-10(17)4-5-13(11)19-15(12)16(21)22/h4-5,8,19H,2-3,6-7,9H2,1H3,(H,18,20)(H,21,22)
IUPAC Name
5-chloro-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
Common Name
Canonical SMILES (Daylight)
CCOCCCNC(=O)Cc1c([nH]c2c1cc(Cl)cc2)C(=O)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572415
ChEMBL ID 1305896
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 Time1:04:23 (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