Molecule Type | heteromolecule |
Residue Name (RNME) | DBC9 |
Formula | C48H97N7O17S3 |
IUPAC InChI Key | ANBMKNVSXSRJKH-NMNXPSAJSA-N |
IUPAC InChI | InChI=1S/C48H106N7O17S3/c1-45(2)31-41(51-43(58)71-26-20-54(8,17-23-57)14-11-29-74(63,64)65)33-48(6,36-45)38-50-40-70-25-19-55(9,15-12-30-75(66,67)68)21-27-72-44(59)52-42-32-46(3,4)35-47(5,34-42)37-49-39-69-24-18-53(7,16-22-56)13-10-28-73(60,61)62/h41-42,49-50,56-57,60-68H,10-40H2,1-9H3,(H,51,58)(H,52,59)/t41-,42-,47+,48-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCC[N](CCCS(O)(O)O)(CCOCNC[C@]1(C)C[C@@H](NC(=O)OCC[N](CCCS(O)(O)O)(CCOCNC[C@@]2(C)C[C@@H](NC(=O)OCC[N](CCCS(O)(O)O)(CCO)C)CC(C2)(C)C)C)CC(C1)(C)C)C |
Number of atoms | 172 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719552 |
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 | 0:58:59 (hh:mm:ss) |
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