Molecule Type | heteromolecule |
Residue Name (RNME) | IF19 |
Formula | C140H80F6N6O9S9 |
IUPAC InChI Key | PSGNLXLEERONHS-XOBOQXMASA-N |
IUPAC InChI | InChI=1S/C140H80F6N6O9S9/c1-61-13-25-70(26-14-61)138(71-27-15-62(2)16-28-71)94-40-79-78(39-90(94)131-119(138)134-108(167-131)54-111(170-134)137-128(161-12)125(158-9)105(164-137)51-93-114(69(59-151)60-152)84-45-99(143)102(146)48-87(84)122(93)155)116-80-41-95-88(129-117(139(95,72-29-17-63(3)18-30-72)73-31-19-64(4)20-32-73)132-106(165-129)52-109(168-132)135-126(159-10)123(156-7)103(162-135)49-91-112(67(55-147)56-148)82-43-97(141)100(144)46-85(82)120(91)153)37-76(80)115(79)77-38-89-96(42-81(77)116)140(74-33-21-65(5)22-34-74,75-35-23-66(6)24-36-75)118-130(89)166-107-53-110(169-133(107)118)136-127(160-11)124(157-8)104(163-136)50-92-113(68(57-149)58-150)83-44-98(142)101(145)47-86(83)121(92)154/h13-54,115-116H,1-12H3/b91-49-,92-50-,93-51-/t115-,116+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1c(sc(c1OC)/C=C/1\C(=O)c2c(C1=C(C#N)C#N)cc(c(c2)F)F)c1cc2c(s1)c1c(s2)c2c(C1(c1ccc(cc1)C)c1ccc(cc1)C)cc1c(c2)[C@@H]2c3c([C@H]1c1c2cc2c(c1)c1c(C2(c2ccc(cc2)C)c2ccc(cc2)C)c2c(s1)cc(s2)c1sc(c(c1OC)OC)/C=C/1\C(=O)c2c(C1=C(C#N)C#N)cc(c(c2)F)F)cc1c(c3)C(c2ccc(cc2)C)(c2ccc(cc2)C)c2c1sc1c2sc(c1)c1sc(c(c1OC)OC)/C=C\1/C(=O)c2c(C1=C(C#N)C#N)cc(c(c2)F)F |
Number of atoms | 250 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369676 |
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 | 5:54:05 (hh:mm:ss) |
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