Molecule Type | amino acid |
Residue Name (RNME) | MGD5 |
Formula | C44H66N10O11 |
IUPAC InChI Key | SJUQQHJPHLGCCI-MVKNMHSOSA-N |
IUPAC InChI | InChI=1S/C44H66N10O11/c1-6-25(4)37(48-26(5)56)44(65)49-30(14-10-11-19-45)39(60)51-32(20-27-12-8-7-9-13-27)40(61)52-33(21-28-15-17-29(57)18-16-28)41(62)53-34(23-55)42(63)54-36(24(2)3)43(64)50-31(38(47)59)22-35(46)58/h7-9,12-13,15-18,24-25,30-34,36-37,55,57H,6,10-11,14,19-23,45H2,1-5H3,(H2,46,58)(H2,47,59)(H,48,56)(H,49,65)(H,50,64)(H,51,60)(H,52,61)(H,53,62)(H,54,63)/t25-,30-,31-,32-,33-,34-,36-,37-/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)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H]([C@H](CC)C)NC(=O)C |
Number of atoms | 131 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 344852 |
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 | 0:12:18 (hh:mm:ss) |
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