Molecule Type | heteromolecule |
Residue Name (RNME) | TCSO |
Formula | C44H75N2O6P |
IUPAC InChI Key | VVQRKQNDTQPQMU-CXAYMMGWSA-N |
IUPAC InChI | InChI=1S/C44H75N2O6P/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-28-39(7)42(47)45-34-25-35-46-43(53(49,51-9-2)52-10-3)40-29-31-41(32-30-40)44(48)50-36-33-38(6)27-24-26-37(4)5/h26,29-33,43,46H,7-25,27-28,34-36H2,1-6H3,(H,45,47)/b38-33-/t43-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCC(=C)C(=O)NCCCN[C@@H](P(=O)(OCC)OCC)c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C |
Number of atoms | 128 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371340 |
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 | 0:26:31 (hh:mm:ss) |
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