C19H26N4O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DEV6
FormulaC19H26N4O4
IUPAC InChI Key
UIMVNQIRQVPZPY-PRQQQLJJSA-N
IUPAC InChI
InChI=1S/C19H30N4O4/c1-9-14-6-13(7-15(9)14)8-16(19(27)22-10(2)17(25)20-5)23-18(26)11(3)21-12(4)24/h6,9-11,14-16H,7-8H2,1-5H3,(H,20,25)(H,21,24)(H,22,27)(H,23,26)/t9?,10-,11-,14?,15?,16+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@H](C)NC(=O)[C@@H](CC1=C[C@H]2[C@H](C1)[C@H]2C)NC(=O)[C@H](C)NC(=O)C
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1210733
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 days, 11:08:50 (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