Molecule Type | heteromolecule |
Residue Name (RNME) | KDH8 |
Formula | C42H18O6 |
IUPAC InChI Key | ZVXFFKQVLCVCHF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C42H18O6/c43-37-25-7-1-19-13-31(25)33-15-21(3-9-27(33)38(37)44)23-5-11-29-35(17-23)36-18-24(6-12-30(36)42(48)41(29)47)22-4-10-28-34(16-22)32-14-20(19)2-8-26(32)39(45)40(28)46/h1-18H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1C(=O)c2c3c4c1ccc(c4)c1cc4c5cc(c6cc7c8cc(c(cc2)c3)ccc8C(=O)C(=O)c7cc6)ccc5C(=O)C(=O)c4cc1 |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310453 |
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 | 0:04:03 (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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