C14H18N2O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZQBM
FormulaC14H18N2O2
IUPAC InChI Key
GKCGHOVDWWEGQU-PELKAZGASA-N
IUPAC InChI
InChI=1S/C14H18N2O2/c1-8-2-3-10-9(4-5-11(17)13(10)18)12(8)14-15-6-7-16-14/h4-5,8,12,17-18H,2-3,6-7H2,1H3,(H,15,16)/t8-,12+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1CCc2c([C@H]1C1=NCCN1)ccc(c2O)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350807
ChEMBL ID 444546
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 Time23:26:34 (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