C16H19N5O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GXO9
FormulaC16H19N5O
IUPAC InChI Key
JLWYRZCZPSCZMA-BZQOWKENSA-N
IUPAC InChI
InChI=1S/C16H19N5O/c22-15(21-9-19-13-7-17-8-18-14(13)21)20-16-4-10-1-11(5-16)3-12(2-10)6-16/h7-12H,1-6H2,(H,20,22)/t10-,11+,12-,16-
IUPAC Name
N-(1-adamantyl)purine-9-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(N1C=[N]=[C]2=[CH]=[N]=[CH]=[N]=C12)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273178
ChEMBL ID 1982838
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 Time1:34:36 (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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation