Molecule Type | heteromolecule |
Residue Name (RNME) | T1EO |
Formula | C54H18 |
IUPAC InChI Key | ICKDBJSKNOTKDQ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C54H18/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1cc2cc3ccc4c5c3c3c2c2c1cc1ccc6c7c1c2c1c3c2c5c3c(c4)ccc4c3c3c2c2c1c7c1c(c6)ccc5c1c2c1c3c(c4)ccc1c5 |
Number of atoms | 72 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327175 |
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 | 0:06:52 (hh:mm:ss) |
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