Molecule Type | heteromolecule |
Residue Name (RNME) | HEXU |
Formula | C68H183N35 |
IUPAC InChI Key | QECHRTDLJCGKAG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C68H183N35/c69-1-11-79-16-20-84-27-51-97(46-7-75)54-33-90-34-56-99(48-9-77)57-38-94-43-68-103(63-31-87-23-19-82-14-4-72)66-42-92-36-55-98(47-8-76)52-28-88-24-25-89-32-61-101(60-29-85-21-17-80-12-2-70)64-40-93-37-58-100(49-10-78)59-39-95-44-67-102(62-30-86-22-18-81-13-3-71)65-41-91-35-53-96(45-6-74)50-26-83-15-5-73/h79-95H,1-68H2,69-78H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCNCCNCCN(CCNCCN(CCNCCN(CCNCCN(CCNCC[NH3])CC[NH3])CCNCCNCC[NH3])CC[NH3])CCNCCNCCN(CCNCCN(CCNCCN(CCNCCN(CCNCCNCC[NH3])CC[NH3])CC[NH3])CCNCCNCC[NH3])CC[NH3] |
Number of atoms | 286 |
Net Charge | 10 |
Forcefield | multiple |
Molecule ID | 609049 |
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 | 2:39:12 (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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