Molecule Type | heteromolecule |
Residue Name (RNME) | BEN5 |
Formula | C72H12O2 |
IUPAC InChI Key | FIGVSQKKPIKBST-MTIIUDFJSA-N |
IUPAC InChI | InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(71)63(55)65(57)69(61)72(68,70)71/h2-4,6-7H,5,8-9H2,1H3/t70-,71-,72+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)CCC[C@]1(c2ccccc2)[C@]23[C@@]41c1c5c6c3c3c7c2c2c8c4c4c1c1c9c5c5c6c6c3c3c%10c7c7c2c2c8c8c4c4c1c1c9c9c5c5c6c3c3c6c%10c7c7c2c2c8c4c4c1c1c9c5c3c3c6c7c2c4c13 |
Number of atoms | 86 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 536831 |
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 | 0:04:06 (hh:mm:ss) |
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