Molecule Type | heteromolecule |
Residue Name (RNME) | GLTN |
Formula | C55H88N11O17 |
IUPAC InChI Key | ACFSHCLYTAGMJI-HIPKUCLTSA-N |
IUPAC InChI | InChI=1S/C55H90N11O17/c1-8-11-20-42(69)58-35(21-23-43(70)71)48(75)64-40(29-67)52(79)65-46(32(7)10-3)54(81)66-45(31(6)9-2)53(80)62-38(28-41(57)68)51(78)61-37(27-33-17-13-12-14-18-33)50(77)60-36(22-24-44(72)73)49(76)59-34(19-15-16-25-56)47(74)63-39(55(82)83)26-30(4)5/h12-14,17-18,30-32,34-40,45-46,67H,8-11,15-16,19-29H2,1-7,56H3,(H2,57,68)(H,58,69)(H,59,76)(H,60,77)(H,61,78)(H,62,80)(H,63,74)(H,64,75)(H,65,79)(H,66,81)(H,70,71)(H,72,73)(H,82,83)/t31-,32-,34-,35-,36-,37-,38-,39-,40-,45-,46-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC)CCC(=O)O)CO)CC(=O)N)Cc1ccccc1)CCC(=O)O |
Number of atoms | 171 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 701573 |
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 | 0:44:05 (hh:mm:ss) |
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