Molecule Type | heteromolecule |
Residue Name (RNME) | 85H9 |
Formula | C38H37N9O10P |
IUPAC InChI Key | YEKNIJGJRDTPHJ-CWMDCDRKSA-N |
IUPAC InChI | InChI=1S/C38H40N9O10P/c39-26-11-5-23(6-12-26)3-1-2-4-24-7-15-28(16-8-24)46(18-17-30(48)45-27-13-9-25(10-14-27)38(51)52)20-31(49)41-19-29-33(50)34(57-58(53,54)55)37(56-29)47-22-44-32-35(40)42-21-43-36(32)47/h1-16,21-22,29,33-34,37,50H,17-20,39-40H2,(H,41,49)(H,45,48)(H,51,52)(H2,53,54,55)/b3-1+,4-2+/t29-,33-,34-,37-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(CN(c1ccc(cc1)/C=C/C=C/c1ccc(cc1)N)CCC(=O)Nc1ccc(cc1)C(=[O-])O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@@](=[O-])(O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N |
Number of atoms | 95 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 307366 |
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 | 0:26:23 (hh:mm:ss) |
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