Molecule Type | lipid |
Residue Name (RNME) | JXFN |
Formula | C44H70N2 |
IUPAC InChI Key | LWPPVRAIVYKHQB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C44H70N2/c1-6-7-8-9-10-11-12-13-16-20-34-45(2,3)36-22-18-23-37-46(4,5)35-21-17-14-15-19-25-38-28-29-41-31-30-39-26-24-27-40-32-33-42(38)44(41)43(39)40/h24,26-33H,6-23,25,34-37H2,1-5H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCC[N](CCCCC[N](CCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)(C)C)(C)C |
Number of atoms | 116 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 298993 |
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 | 0:07:30 (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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