Molecule Type | heteromolecule |
Residue Name (RNME) | 64W4 |
Formula | C37H44N10O13P |
IUPAC InChI Key | DOVXQZFQRPDHEP-MYZOYFDNSA-N |
IUPAC InChI | InChI=1S/C37H45N10O13P/c1-17(44-35(53)18(2)45-37(54)57-13-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24)34(52)40-12-26(48)46-27(32(39)51)19(3)60-61(55,56)58-14-25-29(49)30(50)36(59-25)47-16-43-28-31(38)41-15-42-33(28)47/h4-11,15-19,24-25,27,29-30,36,49-50H,12-14,38H2,1-3H3,(H2,39,51)(H,40,52)(H,44,53)(H,45,54)(H,46,48)(H,55,56)/t17-,18-,19+,25+,27-,29+,30-,36+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N[C@@H]([C@H](O[P@@](=O)(OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)C)C(=O)N)CNC(=O)[C@@H](NC(=O)[C@@H]([NH+]C(=O)OCC1c2ccccc2c2c1cccc2)C)C |
Number of atoms | 105 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 701780 |
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 | 0:16:03 (hh:mm:ss) |
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