Molecule Type | heteromolecule |
Residue Name (RNME) | 5HDL |
Formula | C66H97BCl4N4O6P |
IUPAC InChI Key | GRIAOHQRMRJMLY-OTDXRIAJSA-N |
IUPAC InChI | InChI=1S/C66H98BCl4N4O6P/c1-5-9-11-13-15-17-19-21-23-25-27-29-45-78-82(76,79-46-30-28-26-24-22-20-18-16-14-12-10-6-2)66(72-41-42-73(7-3)8-4)55-34-40-63-64(47-55)81-67(80-63)57-35-31-54(32-36-57)50-74-43-44-75(53-74)51-65(60-39-38-59(69)49-62(60)71)77-52-56-33-37-58(68)48-61(56)70/h31-40,43-44,47-49,65-66,72H,5-30,41-42,45-46,50-53H2,1-4H3/t65-,66+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCOP(=O)([C@H](c1ccc2c(c1)OB(O2)c1ccc(cc1)C[n+]1ccn(c1)C[C@@H](c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)NCCN(CC)CC)OCCCCCCCCCCCCCC |
Number of atoms | 179 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1249907 |
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 | 0:36:08 (hh:mm:ss) |
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