Molecule Type | heteromolecule |
Residue Name (RNME) | 38T0 |
Formula | C76H172N26O8 |
IUPAC InChI Key | AUZXGSSEJRSNMF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C76H172N26O8/c1-3-85-38-50-99(62-58-95(46-25-81)52-40-88-30-21-77)66-68-101(56-42-90-32-23-79)64-60-97(48-27-83)54-44-92-35-34-87-29-13-5-9-17-73(103)107-70-14-6-10-18-74(104)108-71-15-7-11-19-75(105)109-72-16-8-12-20-76(106)110-94-37-36-93-45-55-98(49-28-84)61-65-102(57-43-91-33-24-80)69-67-100(51-39-86-4-2)63-59-96(47-26-82)53-41-89-31-22-78/h85-94H,3-72,77-84H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCNCCN(CCN(CCN(CCNCCN)CCN)CCNCC)CCN(CCN)CCNCCNCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)ONCCNCCN(CCN(CCN(CCN(CCNCCN)CCN)CCNCC)CCNCCN)CCN |
Number of atoms | 282 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719544 |
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 | 4:58:11 (hh:mm:ss) |
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