Molecule Type | heteromolecule |
Residue Name (RNME) | KMZ9 |
Formula | C58H97N15O15 |
IUPAC InChI Key | QRSKDEGGFCJGFV-HSOMVWFASA-N |
IUPAC InChI | InChI=1S/C58H98N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,58,62,64,74-75H,12-15,21-27,60-61H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)/t28-,29-,30-,31-,32-,33-,35-,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+,58?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)C[C@H]1CN[C@@H](N1)N)[C@H](CC)C)CO)[C@H](CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](Cc1ccccc1)[NH2]C)CO)CCC(=O)N)C |
Number of atoms | 185 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 701581 |
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 | 0:46:05 (hh:mm:ss) |
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