Molecule Type | heteromolecule |
Residue Name (RNME) | KRDL |
Formula | C42H28O35 |
IUPAC InChI Key | ZUQVNBSPOPJLIQ-VFKUOBBCSA-N |
IUPAC InChI | InChI=1S/C42H34O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h1-3,6,18-20,43-63H,4-5,7H2/b8-1-,9-2-,10-3-,13-6- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O/C=C\1/C2=C(O)C(=C(O1)OC1=C(O)C(=C(O/C/1=C\O)OC1=C(OC(=C([C@H]1O)O)OC1=C(O)C(=C(O/C/1=C\O)OC1=C(OC(=C([C@H]1O)O)OC1=C(OC(=C([C@H]1O)O)OC1=C(O)C(=C(O2)O/C/1=C\O)O)CO)CO)O)CO)O)O |
Number of atoms | 105 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 459021 |
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 | 0:12:10 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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