Molecule Type | heteromolecule |
Residue Name (RNME) | 2ZC2 |
Formula | C43H24O2 |
IUPAC InChI Key | SDRSTCMJUWZOMT-FFKJTMIASA-N |
IUPAC InChI | InChI=1S/C43H30O2/c44-27-14-24-22-6-2-4-18-12-20-11-17-3-1-5-21-23-10-9-16-7-8-19-13-25-28(45)15-26(27)36-35(24)42-39(30(18)22)33(20)38(29(17)21)41-34(23)31(16)32(19)40(37(25)36)43(41)42/h1-2,5-6,9-10,14,17-20,28,44-45H,3-4,7-8,11-13,15H2/t17?,18?,19?,20?,28-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1Cc2c(O)cc3c4c2c2=C1C[C@H]1CCc5c6c1c2c1c4c2c4c3C=CC[C@@H]4C[C@@H]3c2c2c1c6c(cc5)c1c2[C@@H](C3)CC=C1 |
Number of atoms | 69 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365480 |
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 | 3:46:09 (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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