C16H15N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NZLP
FormulaC16H15N3O
IUPAC InChI Key
PPCZMSVODYSPEQ-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C16H15N3O/c17-9-12-3-4-13-2-1-5-16(14(13)8-12)15-10-18-11-19(15)6-7-20-16/h3-4,8,10-11H,1-2,5-7H2/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc2c(c1)[C@@]1(CCC2)OCCN2C1=[CH]=[N]=C2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344786
ChEMBL ID 3313974
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 Time12:22:05 (hh:mm:ss)

Similar compounds (1-1 of 1)

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