Molecule Type | heteromolecule |
Residue Name (RNME) | G0GR |
Formula | C60H42F4N8O2S5 |
IUPAC InChI Key | WGJOJPJOVYRJKV-RLCVYHGHSA-N |
IUPAC InChI | InChI=1S/C60H42F4N8O2S5/c1-23(2)9-33-41(15-35-43(27(17-65)18-66)29-11-37(61)39(63)13-31(29)53(35)73)75-59-51-57(77-55(33)59)45-47-48(70-79-69-47)46-50(49(45)71(51)21-25(5)6)72(22-26(7)8)52-58(46)78-56-34(10-24(3)4)42(76-60(52)56)16-36-44(28(19-67)20-68)30-12-38(62)40(64)14-32(30)54(36)74/h11-16,23-26H,9-10,21-22H2,1-8H3/b35-15-,36-16- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#CC(=C1/C(=C/c2sc3c(c2CC(C)C)sc2c3n(CC(C)C)c3c2c2nsnc2c2c3n(CC(C)C)c3c2sc2c3sc(c2CC(C)C)/C=C\2/C(=C(C#N)C#N)c3c(C2=O)cc(c(c3)F)F)/C(=O)c2c1cc(F)c(c2)F)C#N |
Number of atoms | 121 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670262 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:12:23 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted