C15H15N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q2GE
FormulaC15H15N3O2
IUPAC InChI Key
XLQTWTDBODFVPM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N3O2/c16-10-14-11-17-18(12-14)15(19)20-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-9H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1cnn(c1)C(=O)OCCCCc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344835
ChEMBL ID 3318623
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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 Time1 day, 3:29:38 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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