C15H23N3O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KK24
FormulaC15H23N3O2
IUPAC InChI Key
UBELHJHZXYANJW-MROQNXINSA-N
IUPAC InChI
InChI=1S/C15H23N3O2/c16-8-11-6-10-7-12(10)18(11)14(20)13(17)15(9-19)4-2-1-3-5-15/h10-13,19H,1-7,9,17H2/t10-,11+,12+,13-/m1/s1
IUPAC Name
(1S,3S,5S)-4-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4-azabicyclo[3.1.0]hexane-3-carbonitrile
Common Name
Canonical SMILES (Daylight)
N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C1(CO)CCCCC1)N)C2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1754993
ChEMBL ID 3350926
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 Time1:37:02 (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