Molecule Type | heteromolecule |
Residue Name (RNME) | M6R5 |
Formula | C40H34N8O15 |
IUPAC InChI Key | FDFDEDPCARHIMW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C40H40N8O15/c1-21(2)17-60-39-30(48(57)58)16-15-25(46-39)35(55)41-26-11-9-23(44-36(26)61-18-22-7-5-4-6-8-22)33(53)42-27-12-10-24(45-37(27)62-19-31(49)50)34(54)43-28-13-14-29(40(56)59-3)47-38(28)63-20-32(51)52/h4-8,11-13,16,21H,9-10,14-15,17-20H2,1-3H3,(H,41,55)(H,42,53)(H,43,54)(H,49,50)(H,51,52) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)C1=[N]=C(C(=CC1)NC(=O)C1=[N]=C(C(=CC1)NC(=O)C1=[N]=C(C(=CC1)NC(=O)C1=[N]=C(C(=CC1)N(=O)=O)OCC(C)C)OCc1ccccc1)OCC(=O)O)OCC(=O)O |
Number of atoms | 97 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 363328 |
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 | 0:14:09 (hh:mm:ss) |
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