Molecule Type | heteromolecule |
Residue Name (RNME) | EJSX |
Formula | C36H50N18O6 |
IUPAC InChI Key | GPRJXHLXINTQLH-HPMAGDRPSA-N |
IUPAC InChI | InChI=1S/C36H56N18O6/c37-27(2-21-8-39-15-45-21)32(56)51-29(4-23-10-41-17-47-23)34(58)53-31(6-25-12-43-19-49-25)36(60)54-30(5-24-11-42-18-48-24)35(59)52-28(3-22-9-40-16-46-22)33(57)50-26(13-55)1-20-7-38-14-44-20/h13-19,26-31H,1-12,37-43H2,(H,50,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)/t26-,27-,28-,29-,30-,31-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=[N]=C[NH2]C1)N)CC1=[N]=C[NH2]C1)CC1=[N]=C[NH2]C1)CC1=[N]=C[NH2]C1)CC1=[N]=C[NH2]C1)CC1=[N]=C[NH2]C1 |
Number of atoms | 110 |
Net Charge | 6 |
Forcefield | multiple |
Molecule ID | 613204 |
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 | 0:18:04 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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