Molecule Type | heteromolecule |
Residue Name (RNME) | Y6G9 |
Formula | C60H8O8 |
IUPAC InChI Key | NMXXHJCDIMECHK-SSOWIIGFSA-N |
IUPAC InChI | InChI=1S/C60H8O8/c61-53-37-13-5-1-2-7-15-16-8(2)24-22-6(1)14(13)38-30-32-42(54(38,53)62)18-10-3-4-11-19-20-12(4)28-26(10)50(32)60(68)52(28)36-34(48(24)58(60,66)46(22)30)40(16)56(64,44(20)36)55(63)39(15)33-35(43(19)55)51-27(11)25-9(3)17(18)41(53)31-29(37)45-21(5)23(7)47(33)57(45,65)59(51,67)49(25)31/h61-68H/t53-,54+,55+,56-,57-,58+,59+,60- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@]12c3c4c5c1c1c6=C7[C@@]2(O)C2=c8c3c3c9c4c4c%10c5c5c1[C@@]1(c6c6c%11[C@H]7[C@H]2c2c7c8[C@@]3(O)[C@@]3(c8c9c4c4c9c%10c5c5[C@@]1(O)c1c6c6c%11c2c2c7c3c3c8c4[C@@]4(c9c5c1c1c6c2c3[C@]41O)O)O)O |
Number of atoms | 76 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 234315 |
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 | 0:02:45 (hh:mm:ss) |
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