Molecule Type | heteromolecule |
Residue Name (RNME) | _U3X |
Formula | C84H104N6O12 |
IUPAC InChI Key | SSTWEVGDSLUQJX-UMRXOVFLSA-N |
IUPAC InChI | InChI=1S/C84H104N6O12/c1-85(2,3)53-69(92)56-88(10,11)50-59-17-16-18-77(43-59)98-72-33-21-64(22-34-72)83(96)65-25-37-74(38-26-65)100-80-46-61(52-90(14,15)58-71(94)55-87(7,8)9)47-81(49-80)102-76-41-29-67(30-42-76)84(97)66-27-39-75(40-28-66)101-79-45-60(51-89(12,13)57-70(93)54-86(4,5)6)44-78(48-79)99-73-35-23-63(24-36-73)82(95)62-19-31-68(91)32-20-62/h16-49,69-71,91-94H,50-58H2,1-15H3/t69-,70-,71-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1)C(=O)c1ccc(cc1)Oc1cc(Oc2ccc(cc2)C(=O)c2ccc(cc2)Oc2cc(Oc3ccc(cc3)C(=O)c3ccc(cc3)Oc3cccc(c3)C[N+](C[C@@H](C[N+](C)(C)C)O)(C)C)cc(c2)C[N+](C[C@@H](C[N+](C)(C)C)O)(C)C)cc(c1)C[N+](C[C@@H](C[N+](C)(C)C)O)(C)C |
Number of atoms | 206 |
Net Charge | 6 |
Forcefield | multiple |
Molecule ID | 15693 |
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 | 1:52:17 (hh:mm:ss) |
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