C22H17N3O3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TRBU
FormulaC22H17N3O3
IUPAC InChI Key
JDEALVMKJADNSW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H19N3O3/c26-20-9-5-18(6-10-20)25-19(8-12-22(27)28)7-11-21(25)16-1-3-17(4-2-16)24-14-13-23-15-24/h1-7,9-11,13-15,26H,8,12H2,(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCc1ccc(n1c1ccc(cc1)O)c1ccc(cc1)n1ccnc1
Number of atoms45
Net Charge-2
Forcefieldmultiple
Molecule ID2016839
ChEMBL ID 2012749
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 Time1:56:38 (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