Molecule Type | heteromolecule |
Residue Name (RNME) | T86T |
Formula | C41H62N12O12 |
IUPAC InChI Key | IYUNPILPRMHEMB-XFVIVBKUSA-N |
IUPAC InChI | InChI=1S/C41H64N12O12/c1-5-21(4)33(38(62)50-27(16-23-18-45-19-47-23)39(63)53-13-7-9-28(53)40(64)65)52-36(60)26(14-22-10-11-29(54)30(55)15-22)49-37(61)32(20(2)3)51-35(59)25(8-6-12-46-41(43)44)48-34(58)24(42)17-31(56)57/h10-11,15,19-21,24-28,32-33,45-46,54-55H,5-9,12-14,16-18,42-44H2,1-4H3,(H,48,58)(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,56,57)(H,64,65)/t21-,24+,25-,26-,27+,28+,32+,33-/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)CC1=[N]=CNC1)NC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(=O)O)N)CCCNC(=[NH2])N)Cc1ccc(c(c1)O)O)C |
Number of atoms | 127 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 29089 |
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 | 0:15:38 (hh:mm:ss) |
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