Molecule Type | amino acid |
Residue Name (RNME) | ZQX9 |
Formula | C59H84N16O14 |
IUPAC InChI Key | GKFLPRRTUDBVQN-HBUKGNMDSA-N |
IUPAC InChI | InChI=1S/C59H88N16O14/c1-37(76)67-16-3-10-43(67)52(78)69-18-4-12-45(69)54(80)70-19-5-13-46(70)55(81)71-20-6-14-47(71)56(82)72-21-8-15-48(72)57(83)74-33-41-30-50(74)59(85)75-34-40(29-49(75)58(84)73-22-7-11-44(73)53(79)68-17-2-9-42(68)51(60)77)88-35-38-31-65(63-61-38)23-25-86-27-28-87-26-24-66-32-39(36-89-41)62-64-66/h40-50,63-64H,2-36H2,1H3,(H2,60,77)/t40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C)N1C[C@H]2C[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N)OCC1=NNN(C1)CCOCCOCCN1CC(=NN1)CO2 |
Number of atoms | 173 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302715 |
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 | 1:50:10 (hh:mm:ss) |
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