Molecule Type | heteromolecule |
Residue Name (RNME) | NB3S |
Formula | C70H102O49 |
IUPAC InChI Key | AFECVLJGJYJGIY-CJYQPKNTSA-N |
IUPAC InChI | InChI=1S/C70H102O49/c1-41(52(73)12-14-92-16-18-94-20-22-96-24-26-98-28-30-100-31-29-99-27-25-97-23-21-95-19-17-93-15-13-71)111-53(74)32-102-63(84)43(3)113-55(76)34-104-65(86)45(5)115-57(78)36-106-67(88)47(7)117-59(80)38-108-69(90)49(9)119-61(82)40-109-70(91)50(10)118-60(81)39-107-68(89)48(8)116-58(79)37-105-66(87)46(6)114-56(77)35-103-64(85)44(4)112-54(75)33-101-62(83)42(2)110-51(11)72/h41-50,71H,12-40H2,1-11H3/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)C)C)C)C)C)C)C)C)C)C)C |
Number of atoms | 221 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613260 |
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 | 4:33:09 (hh:mm:ss) |
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