Molecule Type | heteromolecule |
Residue Name (RNME) | VGY6 |
Formula | C14H25N5O6 |
IUPAC InChI Key | NRTWENFWPYXYSX-NRPADANISA-N |
IUPAC InChI | InChI=1S/C14H25N5O6/c1-7(12(22)15-4)17-14(24)10(5-6-11(21)19-25)18-13(23)8(2)16-9(3)20/h7-8,10,25H,5-6H2,1-4H3,(H,15,22)(H,16,20)(H,17,24)(H,18,23)(H,19,21)/t7-,8-,10-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | ONC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1210384 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 |
Current Processing State | Completed |
Total Processing Time | 1 day, 2:43:01 (hh:mm:ss) |
Access to this feature is currently restricted