Molecule Type | heteromolecule |
Residue Name (RNME) | J2AL |
Formula | C32H24 |
IUPAC InChI Key | YTJIGNKBGHUIOC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C32H24/c1-17-9-21-3-22-10-18(1)20-2-19(17)11-23-4-24(12-20)28-6-27(23)15-31-8-32(16-28)30-7-29(31)13-25(21)5-26(22)14-30/h1-8H,9-16H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1c2c3Cc4c5Cc6cc7Cc(c(Cc(c1Cc1cc(C2)c2cc1Cc7cc6C2)c3)c4)c5 |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307392 |
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 | 0:02:17 (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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