Molecule Type | heteromolecule |
Residue Name (RNME) | 40FW |
Formula | C51H43N13O12S6 |
IUPAC InChI Key | SSGFVMMWJBOVOG-LAUFIDAKSA-N |
IUPAC InChI | InChI=1S/C51H50N13O12S6/c1-5-23-46-59-27(13-78-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)28-14-79-47(25)60-28)49-62-30(16-81(49)82)37-22(45-58-29(12-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)48-61-26(15-80-48)40(69)53-19(3)39(52)68/h5-9,20,22,25,31,33,36,53-54,65-67H,10-17H2,1-4H3,(H2,52,68)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-,53-19?/t20-,22?,25+,31+,33+,36+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1OCc2c3c(C)c([nH]c3ccc2)C(=O)[S@@]2C[C@H]3C4=[N]=C(C[S@@]24)C2=[N]=C(C(=C[C@H]2C2=[N]=C(CS2)C(=O)N[C@@H]([C@H](O)C)C(=O)N/C(=C\C)/C2=[N]=C(CS2)C(=O)N[C@@H](C[C@@H]1O)C1=[N]=C(CS1)C(=O)N3)O)C1=[N]=C(CS1)C(=O)/[NH]=C(\C)/C(=O)N |
Number of atoms | 125 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 397182 |
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 | 1:10:10 (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