Molecule Type | heteromolecule |
Residue Name (RNME) | KCXZ |
Formula | C71H94O12S11 |
IUPAC InChI Key | VJOYCNYIETUKLE-BEQIMIJSSA-N |
IUPAC InChI | InChI=1S/C71H94O12S11/c72-60(61(73)38-85-30-52-9-11-53(12-10-52)31-88-43-66(78)69(81)46-93-36-58-21-23-59(24-22-58)37-94-47-70(82)71-26-83-71)25-48-1-5-50(6-2-48)28-86-39-62(74)64(76)41-89-32-54-13-17-56(18-14-54)34-91-44-67(79)68(80)45-92-35-57-19-15-55(16-20-57)33-90-42-65(77)63(75)40-87-29-51-7-3-49(27-84)4-8-51/h1-24,60-82,84H,25-47H2/t60-,61+,62+,63-,64-,65+,66-,67+,68-,69+,70+,71+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SCc1ccc(cc1)CSC[C@@H]([C@@H](CSCc1ccc(cc1)CSC[C@@H]([C@@H](CSCc1ccc(cc1)CSC[C@@H]([C@@H](CSCc1ccc(cc1)C[C@@H]([C@@H](CSCc1ccc(cc1)CSC[C@@H]([C@@H](CSCc1ccc(cc1)CSC[C@H]([C@H]1CO1)O)O)O)O)O)O)O)O)O)O)O |
Number of atoms | 188 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569165 |
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 | 1:11:06 (hh:mm:ss) |
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