Molecule Type | heteromolecule |
Residue Name (RNME) | CO9E |
Formula | C73H14O3 |
IUPAC InChI Key | RRZNZKZUASCMKW-IDORGYBBSA-N |
IUPAC InChI | InChI=1S/C73H14O3/c1-10(74)76-12(75)8-5-9-71(11-6-3-2-4-7-11)72-67-59-51-41-31-23-15-13-14-17-21-19(15)27-35-29(21)39-33-25(17)26-18(14)22-20-16(13)24(23)32-38-28(20)36-30(22)40-34(26)44-43(33)53-47(39)57-49(35)55(45(51)37(27)31)63(67)65(57)69-61(53)62-54(44)48(40)58-50(36)56-46(38)52(42(32)41)60(59)68(72)64(56)66(58)70(62)73(69,71)72/h2-4,6-7H,5,8-9H2,1H3/t71-,72-,73+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](OC(=O)CCC[C@]1(c2ccccc2)[C@]23[C@@]41c1c5c6c3c3c7c2c2c8c4c4c1c1c9c5c5c6c6c3c3c%10c7c7c2c2c8c8c4c4c1c1c9c9c5c5c6c3c3c6c%10c7c7c2c2c8c4c4c1c1c9c5c3c3c6c7c2c4c13)O |
Number of atoms | 90 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248184 |
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 | 0:07:46 (hh:mm:ss) |
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