Molecule Type | heteromolecule |
Residue Name (RNME) | SVTV |
Formula | C96H184N8O9 |
IUPAC InChI Key | VRVAUAXKCKFTQY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C96H184N8O9/c1-88(105)72-56-40-24-9-3-17-33-49-65-81-98-90(107)73-58-42-26-11-5-18-34-50-66-82-99-91(108)74-59-43-27-12-6-19-35-51-67-83-100-92(109)75-60-44-28-13-7-20-36-52-68-84-101-93(110)76-61-45-29-14-8-21-37-53-69-85-102-95(112)78-62-46-30-15-22-38-54-70-86-103-96(113)79-63-47-31-23-39-55-71-87-104-94(111)77-57-41-25-10-4-16-32-48-64-80-97-89(2)106/h3-87H2,1-2H3,(H,97,106)(H,98,107)(H,99,108)(H,100,109)(H,101,110)(H,102,112)(H,103,113)(H,104,111) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCNC(=O)CCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)C |
Number of atoms | 297 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328725 |
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 | 4:12:20 (hh:mm:ss) |
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