Molecule Type | heteromolecule |
Residue Name (RNME) | QB15 |
Formula | C80H162N10 |
IUPAC InChI Key | PKXDDACCNOOVEY-GWXXZAOBSA-N |
IUPAC InChI | InChI=1S/C80H162N10/c1-61-41-81(3,4)43-63(61)23-25-65-45-83(7,8)47-67(65)27-29-69-49-85(11,12)51-71(69)31-33-73-53-87(15,16)55-75(73)35-37-77-57-89(19,20)59-79(77)39-40-80-60-90(21,22)58-78(80)38-36-76-56-88(17,18)54-74(76)34-32-72-52-86(13,14)50-70(72)30-28-68-48-84(9,10)46-66(68)26-24-64-44-82(5,6)42-62(64)2/h61-80H,23-60H2,1-22H3/t61-,62+,63-,64-,65-,66+,67+,68-,69-,70+,71+,72-,73-,74+,75+,76-,77-,78+,79+,80-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1C[N](C[C@H]1CC[C@@H]1C[N](C[C@@H]1CC[C@@H]1C[N](C[C@@H]1CC[C@@H]1C[N](C[C@@H]1CC[C@@H]1C[N](C[C@@H]1CC[C@@H]1C[N](C[C@@H]1CC[C@@H]1C[N](C[C@@H]1CC[C@@H]1C[N](C[C@@H]1CC[C@@H]1C[N](C[C@@H]1CC[C@@H]1C[N](C[C@@H]1C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C |
Number of atoms | 252 |
Net Charge | 10 |
Forcefield | multiple |
Molecule ID | 364792 |
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 | 2:54:15 (hh:mm:ss) |
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