Molecule Type | heteromolecule |
Residue Name (RNME) | P8KG |
Formula | C43H54N10O12S |
IUPAC InChI Key | IYTGTZOKPPZEBB-NXBWRCJVSA-N |
IUPAC InChI | InChI=1S/C43H55N10O12S/c44-43(45)46-16-4-7-28-36(59)48-29(17-23-5-2-1-3-6-23)39(62)52-33(21-54)41(64)53-34(22-66)42(65)50-31(19-25-10-14-27(56)15-11-25)38(61)51-32(20-35(57)58)40(63)49-30(37(60)47-28)18-24-8-12-26(55)13-9-24/h1-3,5-6,8-15,28-34,46,54-56,66H,4,7,16-22,44-45H2,(H,47,60)(H,48,59)(H,49,63)(H,50,65)(H,51,61)(H,52,62)(H,53,64)(H,57,58)/t28-,29-,30-,31-,32-,33-,34-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O)CCCNC(=[NH2])N)Cc1ccccc1)CO |
Number of atoms | 120 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310069 |
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 | 0:13:41 (hh:mm:ss) |
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