Molecule Type | heteromolecule |
Residue Name (RNME) | 3Z4B |
Formula | C72H84N12 |
IUPAC InChI Key | VIMCYPYFNMOHLL-HGSJGZDUSA-N |
IUPAC InChI | InChI=1S/C72H84N12/c1-2-14-62-61(13-1)73-37-49-25-51-29-52(26-49)40-76-64-16-4-6-18-66(64)80-44-56-32-58-36-60(34-56)48-84-72-24-12-11-23-71(72)83-47-59-33-55(43-79-65-17-5-3-15-63(65)75-39-51)31-57(35-59)45-81-69-21-9-7-19-67(69)77-41-53-27-50(38-74-62)28-54(30-53)42-78-68-20-8-10-22-70(68)82-46-58/h25-48,61-72H,1-24H2/b73-37+,74-38+,75-39+,76-40+,77-41+,78-42+,79-43+,80-44+,81-45+,82-46+,83-47+,84-48+/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1CC[C@@H]2[C@@H](C1)/N=C/c1cc3/C=N/[C@@H]4CCCC[C@H]4/N=C/c4cc5/C=N/[C@H]6[C@H](/N=C/c7cc(/C=N/2)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(/C=N/[C@H]8[C@H](/N=C/c(c1)c3)CCCC8)cc(c2)/C=N/[C@H]1[C@H](/N=C/c(c4)c5)CCCC1)c7)CCCC6 |
Number of atoms | 168 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369702 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:16:28 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted