C25H30N4O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeamino acid
Residue Name (RNME)28F6
FormulaC25H30N4O5
IUPAC InChI Key
YOEMLNYJNRALJA-QDGJQWLKSA-N
IUPAC InChI
InChI=1S/C25H32N4O5/c1-15(23(32)26-4)28-25(34)21(29-24(33)16(2)27-17(3)30)14-18-10-12-20(13-11-18)22(31)19-8-6-5-7-9-19/h5-13,15-16,21-22,31H,14H2,1-4H3,(H,26,32)(H,27,30)(H,28,34)(H,29,33)/t15-,16-,21-,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccc(cc1)[C@H](c1ccccc1)O)C
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID721657
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 Time0:08:03 (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