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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | PYGQ |
Formula | 9C20H44N8O5 |
IUPAC InChI Key | HRQAUQDVZZGIRC-XCYMWITLSA-N |
IUPAC InChI | InChI=1S/9C20H44N8O5/c9*1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h9*10-20,23-27,29-33H,2-9,21-22H2,1H3/t4*10-,11-,12+,13-,15+,16-,17-,18+,20+;5*10-,11-,12+,13-,15+,16-,17-,18-,20+/m000000000/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(CC[C@@H](C(O)O)N[C@@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O.OC(CC[C@@H](C(O)O)N[C@@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O.OC(CC[C@@H](C(O)O)N[C@@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O.OC(CC[C@@H](C(O)O)N[C@@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O.OC(CC[C@@H](C(O)O)N[C@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O.OC(CC[C@@H](C(O)O)N[C@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O.OC(CC[C@@H](C(O)O)N[C@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O.OC(CC[C@@H](C(O)O)N[C@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O.OC(CC[C@@H](C(O)O)N[C@H]([C@@H]1CC[C@@H](CC1)N(C[C@@H]1CN[C@@H]2[C@H](N1)[C@@H](N)N[C@H](N2)N)C)O)O |
Number of atoms | 693 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 305801 |
Visibility | Public |
Molecule Tags |
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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.