Molecule Type | amino acid |
Residue Name (RNME) | 4EBB |
Formula | C56H78N16O12 |
IUPAC InChI Key | DYJLWMXDLPZLHZ-RALOQQNXSA-N |
IUPAC InChI | InChI=1S/C56H82N16O12/c1-34(73)64-19-3-11-40(64)49(75)66-21-4-13-42(66)51(77)67-22-5-14-43(67)52(78)68-23-6-15-44(68)53(79)69-24-8-16-45(69)54(80)71-30-38-27-47(71)56(82)72-31-37(83-32-35-28-62(60-58-35)17-9-18-63-29-36(33-84-38)59-61-63)26-46(72)55(81)70-25-7-12-41(70)50(76)65-20-2-10-39(65)48(57)74/h37-47,60-61H,2-33H2,1H3,(H2,57,74)/t37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+/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)CCCN1CC(=NN1)CO2 |
Number of atoms | 162 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302713 |
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 | 1:17:02 (hh:mm:ss) |
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