Molecule Type | heteromolecule |
Residue Name (RNME) | 2N2X |
Formula | C82H86F4N8O2S5 |
IUPAC InChI Key | XJRVXAOYOOOQLU-MOOIIYASSA-N |
IUPAC InChI | InChI=1S/C82H86F4N8O2S5/c1-7-13-17-19-21-23-25-27-29-33-51-63(39-57-65(49(41-87)42-88)53-35-59(83)61(85)37-55(53)75(57)95)97-81-73-79(99-77(51)81)67-69-70(92-101-91-69)68-72(71(67)93(73)45-47(11-5)31-15-9-3)94(46-48(12-6)32-16-10-4)74-80(68)100-78-52(34-30-28-26-24-22-20-18-14-8-2)64(98-82(74)78)40-58-66(50(43-89)44-90)54-36-60(84)62(86)38-56(54)76(58)96/h35-40,47-48H,7-34,45-46H2,1-6H3/b57-39-,58-40-/t47-,48-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCc1c2c(sc1/C=C\1/C(=C(C#N)C#N)c3c(C1=O)cc(F)c(F)c3)c1c(s2)c2c(n1C[C@@H](CC)CCCC)c1c(c3c2nsn3)c2c(n1C[C@@H](CC)CCCC)c1c(s2)c(c(s1)/C=C\1/C(=C(C#N)C#N)c2c(C1=O)cc(F)c(F)c2)CCCCCCCCCCC |
Number of atoms | 187 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 859970 |
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 | 1:04:13 (hh:mm:ss) |
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