Molecule Type | amino acid |
Residue Name (RNME) | 74Y0 |
Formula | C41H68N10O11 |
IUPAC InChI Key | JFWBWNZURXVXSB-NALBGDGNSA-N |
IUPAC InChI | InChI=1S/C41H68N10O11/c1-8-23(6)34(45-24(7)53)41(62)46-27(11-9-10-16-42)36(57)49-30(18-25-12-14-26(54)15-13-25)38(59)48-29(17-21(2)3)37(58)50-31(20-52)39(60)51-33(22(4)5)40(61)47-28(35(44)56)19-32(43)55/h12-15,21-23,27-31,33-34,52,54H,8-11,16-20,42H2,1-7H3,(H2,43,55)(H2,44,56)(H,45,53)(H,46,62)(H,47,61)(H,48,59)(H,49,57)(H,50,58)(H,51,60)/t23-,27-,28+,29-,30-,31-,33+,34-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CC(=O)N)C(C)C)CO)CC(C)C)Cc1ccc(cc1)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)C |
Number of atoms | 130 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335959 |
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 | 0:15:50 (hh:mm:ss) |
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