Molecule Type | amino acid |
Residue Name (RNME) | J0IJ |
Formula | C46H69N19O15 |
IUPAC InChI Key | DYHVOJFPRWLBNH-NKUAWCNTSA-N |
IUPAC InChI | InChI=1S/C46H72N19O15/c1-22(2)38(64-33(68)10-47)46(80)63-31(18-66)43(77)54-15-35(70)60-28(7-24-11-49-19-56-24)40(74)52-14-34(69)59-27(5-6-32(48)67)44(78)61-29(8-25-12-50-20-57-25)41(75)53-16-36(71)65-39(23(3)4)45(79)62-30(9-26-13-51-21-58-26)42(76)55-17-37(72)73/h11-13,19-31,38-39,56-58,66H,5-10,14-18,47H2,1-4H3,(H2,48,67)(H,52,74)(H,53,75)(H,54,77)(H,55,76)(H,59,69)(H,60,70)(H,61,78)(H,62,79)(H,63,80)(H,64,68)(H,65,71)(H,72,73)/t24?,25?,26?,27-,28-,29-,30-,31-,38-,39-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C[C@@H]1NC=[N]=C1)C(C)C)C[C@@H]1NC=[N]=C1)CCC(=O)N)C[C@@H]1NC=[N]=C1)CO)C(C)C |
Number of atoms | 149 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 539701 |
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 | 1:06:07 (hh:mm:ss) |
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