Molecule Type | heteromolecule |
Residue Name (RNME) | OIJM |
Formula | C60H90N15O6P3 |
IUPAC InChI Key | LIXFYMVAFANFOI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C60H96N15O6P3/c61-31-1-37-67-43-49-7-19-55(20-8-49)76-82(77-56-21-9-50(10-22-56)44-68-38-2-32-62)73-83(78-57-23-11-51(12-24-57)45-69-39-3-33-63,79-58-25-13-52(14-26-58)46-70-40-4-34-64)75-84(74-82,80-59-27-15-53(16-28-59)47-71-41-5-35-65)81-60-29-17-54(18-30-60)48-72-42-6-36-66/h7-30,67-75,82-84H,1-6,31-48,61-66H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCNCc1ccc(cc1)OP1(Oc2ccc(cc2)CNCCCN)NP(Oc2ccc(cc2)CNCCCN)(Oc2ccc(cc2)CNCCCN)NP(N1)(Oc1ccc(cc1)CNCCCN)Oc1ccc(cc1)CNCCCN |
Number of atoms | 174 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 34371 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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 | 2:28:31 (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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