Molecule Type | heteromolecule |
Residue Name (RNME) | LNM5 |
Formula | C21H29N2O7 |
IUPAC InChI Key | NQTROLWCDMYZJH-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C21H29N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-20(25)19(12-18)21(22)26/h2-7,12,15,24-25H,8-11,13-14,23H2,1H3,(H2,22,26)/t15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOc1ccc(cc1)OC[C@H](C[NH2]CCOc1ccc(c(c1)C(=O)N)O)O |
Number of atoms | 59 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 568785 |
ChEMBL ID | 1742450 |
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 | 4 days, 14:48:47 (hh:mm:ss) |
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