C16H25ClN4O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T7VP
FormulaC16H25ClN4O
IUPAC InChI Key
OQGCYVDFPUWCFD-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C16H25ClN4O/c1-12-15(16(17)19(2)18-12)13-7-6-10-21(13)11-14(22)20-8-4-3-5-9-20/h13H,3-11H2,1-2H3/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CCCCC1)CN1CCC[C@H]1c1c(C)nn(c1Cl)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031155
ChEMBL ID 3458080
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 Time2:34:04 (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