Molecule Type | heteromolecule |
Residue Name (RNME) | 37Z9 |
Formula | C52H89N3O3 |
IUPAC InChI Key | ANMDZFFWCXSFOW-NJQDZVOASA-N |
IUPAC InChI | InChI=1S/C52H90N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-43-53-51(57)42-40-49(55-45-48-47-38-34-33-37-46(47)39-41-50(48)56)52(58)54-44-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-39,41,45,48-49,55H,3-32,35-36,40,42-44H2,1-2H3,(H,53,57)(H,54,58)/b55-45-/t48?,49-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C(=O)NCCCCCCCCCCCCCCCCCC)/[NH]=C\[C@@H]1C(=O)C=Cc2c1cccc2 |
Number of atoms | 147 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714694 |
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 | 0:16:04 (hh:mm:ss) |
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