Molecule Type | heteromolecule |
Residue Name (RNME) | QCX4 |
Formula | C67H10O4 |
IUPAC InChI Key | JBJAEUONJLPFFZ-HOAYPZFFSA-N |
IUPAC InChI | InChI=1S/C67H10O4/c1-3-70-63(68)67(64(69)71-4-2)65-59-51-43-33-23-15-7-5-6-9-13-11(7)19-27-21(13)31-25-17(9)18-10(6)14-12-8(5)16(15)24-30-20(12)28-22(14)32-26(18)36-35(25)45-39(31)49-41(27)47(37(43)29(19)23)55(59)57(49)61-53(45)54-46(36)40(32)50-42(28)48-38(30)44(34(24)33)52(51)60(65)56(48)58(50)62(54)66(61,65)67/h3-4H2,1-2H3/t65-,66+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(OCC)C1(C(=O)OCC)[C@]23c4c5c6c7c8c4c4c2c2c9c%10c4c4c8c8c%11c%12c%13c%14c%11c4c%10c4c%14c%10c%11c%13c%13c%14c%12c(c78)c7c6c6c8c(c%147)c7c%13c%11c%11c%12c%10c4c9c4c2c2c9c(c%124)c%11c7c8c9c(c56)[C@@]132 |
Number of atoms | 81 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329236 |
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 | 0:06:59 (hh:mm:ss) |
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