C16H15ClN6O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0Z0J
FormulaC16H15ClN6O4
IUPAC InChI Key
FBOCQEUIXUUCPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15ClN6O4/c1-2-27-13(25)7-18-12(24)8-22-9-19-15-14(16(22)26)20-21-23(15)11-5-3-4-10(17)6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24)
IUPAC Name
ethyl 2-[[2-[3-(3-chlorophenyl)-7-oxotriazolo[5,4-d]pyrimidin-6-yl]acetyl]amino]acetate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)CNC(=O)CN1C=[N]=[C]2=[C](=[N]=NN2c2cccc(c2)Cl)C1=O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572427
ChEMBL ID 1306057
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 Time2:04:27 (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