Molecule Type | heteromolecule |
Residue Name (RNME) | CQX6 |
Formula | C80H60N6S9 |
IUPAC InChI Key | OQQNWWBSHFLLMX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C80H60N6S9/c1-33-15-16-35(64-63(33)81-93-82-64)58-28-53-70(88-58)42-24-49-43(25-48(42)77(53,7)8)72-55(78(49,9)10)30-60(90-72)38-19-20-39(68-67(38)85-95-86-68)62-32-57-74(92-62)45-27-50-44(26-51(45)80(57,13)14)73-56(79(50,11)12)31-61(91-73)37-18-17-36(65-66(37)84-94-83-65)59-29-54-71(89-59)41-23-46-40(22-47(41)76(54,5)6)69-52(75(46,3)4)21-34(2)87-69/h15-32H,1-14H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cc1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(C)C)cc(s1)c1ccc(c2c1nsn2)c1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(C)C)cc(s1)c1ccc(c2c1nsn2)c1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(C)C)cc(s1)c1ccc(c2c1nsn2)C)(C)C)(C)C)(C)C |
Number of atoms | 155 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335457 |
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 | 0:40:10 (hh:mm:ss) |
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