Molecule Type | heteromolecule |
Residue Name (RNME) | NYOX |
Formula | C90H154O21 |
IUPAC InChI Key | ZVRUJQZSEPSKJB-OTTZQJQSSA-N |
IUPAC InChI | InChI=1S/C90H154O21/c1-15-84(36-22-23-37-84)105-71(92)70(8)64-79(10,73(94)107-86(17-3)40-26-27-41-86)66-81(12,75(96)109-88(19-5)44-30-31-45-88)68-83(14,77(98)111-90(21-7)48-34-35-49-90)69-82(13,76(97)110-89(20-6)46-32-33-47-89)67-80(11,74(95)108-87(18-4)42-28-29-43-87)65-78(9,72(93)106-85(16-2)38-24-25-39-85)50-52-99-54-56-101-58-60-103-62-63-104-61-59-102-57-55-100-53-51-91/h70,91H,15-69H2,1-14H3/t70-,78-,79+,80-,81+,82+,83+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@@H](C(=O)OC1(CC)CCCC1)C)C)C)C)C)C)C |
Number of atoms | 265 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302607 |
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 | 1:26:15 (hh:mm:ss) |
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