C16H11Cl2N5O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E7AS
FormulaC16H11Cl2N5O
IUPAC InChI Key
HQBABYKDIQLBGE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12Cl2N5O/c17-11-3-1-4-12(18)15(11)16(24)21-10-6-8-19-14(9-10)22-13-5-2-7-20-23-13/h1-8H,9H2,(H,21,24)(H,22,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1c(C(=O)NC2=CC=[N]=C(C2)Nc2nnccc2)c(ccc1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID341165
ChEMBL ID 2420828
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 days, 0:36:05 (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.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation