Molecule Type | amino acid |
Residue Name (RNME) | RQY4 |
Formula | C46H64N8O14 |
IUPAC InChI Key | HNAAWGPXXDTBEW-CMZOPKGZSA-N |
IUPAC InChI | InChI=1S/C46H68N8O14/c1-29-43(61)51(27-37(55)65-5)21-15-23-53(45(63)67-7)32(4)40(58)50-36(26-34-19-13-10-14-20-34)42(60)48-30(2)44(62)52(28-38(56)66-6)22-16-24-54(46(64)68-8)31(3)39(57)49-35(41(59)47-29)25-33-17-11-9-12-18-33/h9-14,17-20,29-32,35-37,44,55,62H,15-16,21-28H2,1-8H3,(H,47,59)(H,48,60)(H,49,57)(H,50,58)/t29-,30-,31-,32-,35+,36-,37+,44-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)CN1CCCN(C(=O)OC)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(CCCN([C@H](C(=O)N[C@H](C(=O)N[C@H]([C-]1[O-])C)Cc1ccccc1)C)C(=O)OC)C[C-](OC)[O-] |
Number of atoms | 132 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714690 |
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 | 0:38:03 (hh:mm:ss) |
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