Molecule Type | lipid |
Residue Name (RNME) | A1FB |
Formula | C37H58N3O3 |
IUPAC InChI Key | QMHNLEJJWGSBKQ-DHUJRADRSA-N |
IUPAC InChI | InChI=1S/C37H58N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28-39-36(41)35(26-19-20-27-38)40-37(42)43-29-34-32-24-17-15-22-30(32)31-23-16-18-25-33(31)34/h15-18,22-25,34-35H,2-14,19-21,26-29H2,1,38H3,(H,39,41)(H,40,42)/t35-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCCC[C@@H](C(=O)NCCCCCCCCCCCCCCCC)NC(=O)OCC1c2ccccc2c2c1cccc2 |
Number of atoms | 101 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 28112 |
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 | 0:15:12 (hh:mm:ss) |
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