C16H18N4O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)82FV
FormulaC16H18N4O4
IUPAC InChI Key
QRAYZXXICFMQCM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18N4O4/c17-14-13(18-24-19-14)15(21)20-9-11-3-1-2-4-12(11)23-16(10-20)5-7-22-8-6-16/h1-4H,5-10H2,(H2,17,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1nonc1N)N1Cc2ccccc2OC2(C1)CCOCC2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633510
ChEMBL ID 3449095
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 Time3:02:30 (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