Molecule Type | heteromolecule |
Residue Name (RNME) | V1BY |
Formula | C82H50F4N4O6S4 |
IUPAC InChI Key | QSNSRZFZAQQRJU-IXBVFJTISA-N |
IUPAC InChI | InChI=1S/C82H50F4N4O6S4/c1-39-9-17-45(18-10-39)81(46-19-11-40(2)12-20-46)57-25-54-58(26-53(57)77-59(81)33-67(99-77)79-75(95-7)73(93-5)65(97-79)31-55-69(43(35-87)36-88)49-27-61(83)63(85)29-51(49)71(55)91)82(47-21-13-41(3)14-22-47,48-23-15-42(4)16-24-48)60-34-68(100-78(54)60)80-76(96-8)74(94-6)66(98-80)32-56-70(44(37-89)38-90)50-28-62(84)64(86)30-52(50)72(56)92/h9-34H,1-8H3/b55-31-,56-32- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1c(sc(c1OC)c1sc2c(c1)C(c1c2cc2c(c1)c1c(C2(c2ccc(cc2)C)c2ccc(cc2)C)cc(s1)c1sc(c(c1OC)OC)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(c(c2)F)F)(c1ccc(cc1)C)c1ccc(cc1)C)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(c(c2)F)F |
Number of atoms | 150 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 250572 |
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 | 0:38:02 (hh:mm:ss) |
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