Molecule Type | heteromolecule |
Residue Name (RNME) | CGDP |
Formula | C15H25F3N4O4 |
IUPAC InChI Key | FTHTYVQDPYXPFW-FTYOSLGDSA-N |
IUPAC InChI | InChI=1S/C15H25F3N4O4/c1-7(15(16,17)18)6-11(14(26)21-8(2)12(24)19-5)22-13(25)9(3)20-10(4)23/h7-9,11H,6H2,1-5H3,(H,19,24)(H,20,23)(H,21,26)(H,22,25)/t7-,8-,9-,11+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@@H](C[C@@H](C(F)(F)F)C)NC(=O)[C@@H](NC(=O)C)C)C |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1210631 |
Visibility | Public |
Molecule Tags |
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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 | 2 days, 10:41:37 (hh:mm:ss) |
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