Molecule Type | heteromolecule |
Residue Name (RNME) | V3VV |
Formula | C52H94N8O10 |
IUPAC InChI Key | RWFFLEARFPSWMR-QLKFWGTOSA-N |
IUPAC InChI | InChI=1S/C52H94N8O10/c1-4-7-10-13-15-17-19-21-23-26-33-59(34-27-24-22-20-18-16-14-11-8-5-2)49(66)32-31-44(61)53-37-45(62)54-38-46(63)56-41-50(67)60-35-29-30-43(60)52(69)58-40-48(65)55-39-47(64)57-42-51(68)70-36-28-25-12-9-6-3/h43H,4-42H2,1-3H3,(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,57,64)(H,58,69)/t43-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCN(C(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)OCCCCCCC)CCCCCCCCCCCC |
Number of atoms | 164 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299146 |
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 | 0:53:06 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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