Molecule Type | heteromolecule |
Residue Name (RNME) | YLNR |
Formula | C36H85N15O2 |
IUPAC InChI Key | SUBFZTDXLGTSMQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C36H85N15O2/c37-7-17-46(18-8-38)25-29-50(30-26-47(19-9-39)20-10-40)33-34-51(31-27-48(21-11-41)22-12-42)32-28-49(23-13-43)24-16-44-14-15-45-36(53)6-4-2-1-3-5-35-52/h35,44H,1-34,37-43H2,(H,45,53) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CCCCCCCC(=O)NCCNCCN(CCN(CCN(CCN(CCN)CCN)CCN(CCN)CCN)CCN(CCN)CCN)CCN |
Number of atoms | 138 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249859 |
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 | 0:10:04 (hh:mm:ss) |
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