C17H18N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)371F
FormulaC17H18N4O
IUPAC InChI Key
ITKQEOVQFPQUBG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21N4O/c22-17(4-3-14-2-1-7-18-12-14)21-10-5-15(6-11-21)16-13-19-8-9-20-16/h1-2,7-9,12,15H,3-6,10-11,13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CCC(CC1)C1=[N]=CC=NC1)CCc1cccnc1
Number of atoms40
Net Charge-2
Forcefieldmultiple
Molecule ID1633532
ChEMBL ID 3449213
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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Fragment-Based Charges

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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) 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.

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Data

Current Processing StateCompleted
Total Processing Time1:28:18 (hh:mm:ss)

Calculated Solvation Free Energy

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