Molecule Type | heteromolecule |
Residue Name (RNME) | QKHE |
Formula | C35H64N2O11 |
IUPAC InChI Key | DQTMFMWFJAYPQU-SVBPBHIXSA-N |
IUPAC InChI | InChI=1S/C35H64N2O11/c1-32(2,28(38)44-18-16-36(9)10)24-34(5,6)30(40)46-22-20-42-26-14-13-15-27(48-26)43-21-23-47-31(41)35(7,8)25-33(3,4)29(39)45-19-17-37(11)12/h26-27H,13-25H2,1-12H3/t26-,27-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(CCOC(=O)C(CC(C(=O)OCCO[C@@H]1CCC[C@H](O1)OCCOC(=O)C(CC(C(=O)OCCN(C)C)(C)C)(C)C)(C)C)(C)C)C |
Number of atoms | 112 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 344833 |
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 | 0:25:45 (hh:mm:ss) |
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