Molecule Type | heteromolecule |
Residue Name (RNME) | J4NS |
Formula | C88H68N12O8Zn |
IUPAC InChI Key | MOAPXBCDKPXYDN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C88H68N12O8.Zn/c1-101-65-29-9-53(10-30-65)97(54-11-31-66(102-2)32-12-54)61-25-45-73-77(49-61)85-90-81(73)89-82-74-46-26-63(99(57-17-37-69(105-5)38-18-57)58-19-39-70(106-6)40-20-58)51-79(74)87(91-82)96-88-80-52-64(100(59-21-41-71(107-7)42-22-59)60-23-43-72(108-8)44-24-60)28-48-76(80)84(95-88)94-86-78-50-62(27-47-75(78)83(92-85)93-86)98(55-13-33-67(103-3)34-14-55)56-15-35-68(104-4)36-16-56;/h9-52H,1-8H3;/q-2;+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)N(c1ccc2c(c1)C1=[N]=[C]3=c4cc(ccc4=[C]4=[N]=C5[N]6=[C](=[N]=c7n8[Zn@]6([N]1=[C]2=[N]=c8c1ccc(cc71)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N34)c1c5cc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC |
Number of atoms | 177 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342218 |
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 | 0:50:19 (hh:mm:ss) |
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