Molecule Type | heteromolecule |
Residue Name (RNME) | HGYH |
Formula | C41H60N12O13 |
IUPAC InChI Key | KUJRDEGIRVMHGE-LTEFAGQXSA-N |
IUPAC InChI | InChI=1S/C41H62N12O13/c1-5-20(4)32(37(62)50-26(16-22-18-46-41(66)47-22)38(63)53-13-7-9-27(53)39(64)65)52-35(60)25(14-21-10-11-28(54)29(55)15-21)49-36(61)31(19(2)3)51-34(59)24(8-6-12-45-40(43)44)48-33(58)23(42)17-30(56)57/h10-12,15,18-20,23-27,31-32,45,54-55H,5-9,13-14,16-17,42-44H2,1-4H3,(H,48,58)(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,56,57)(H,64,65)(H2,46,47,66)/b45-12+/t20-,23+,24+,25+,26+,27+,31+,32+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1c[nH]c(=O)[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CC/C=[NH]C(=[NH2])N)Cc1ccc(c(c1)O)O)C |
Number of atoms | 126 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 33224 |
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 | 1 day, 20:06:22 (hh:mm:ss) |
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