Molecule Type | heteromolecule |
Residue Name (RNME) | EBBI |
Formula | C78H80N6O14 |
IUPAC InChI Key | LOLHPDQHNWXTFJ-CXNSMIOJSA-N |
IUPAC InChI | InChI=1S/C78H80N6O14/c1-9-17-23-43(11-3)41-83-73(89)51-39-55(95-13-5)67-63-49(37-57(97-15-7)69(65(51)63)77(83)93)71(87)81(75(67)91)35-33-59(85)79-53-31-29-45-25-19-21-27-47(45)61(53)62-48-28-22-20-26-46(48)30-32-54(62)80-60(86)34-36-82-72(88)50-38-58(98-16-8)70-66-52(40-56(96-14-6)68(64(50)66)76(82)92)74(90)84(78(70)94)42-44(12-4)24-18-10-2/h19-22,25-32,37-40,43-44H,9-18,23-24,33-36,41-42H2,1-8H3,(H,79,85)(H,80,86)/t43-,44-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCC[C@@H](Cn1c(=O)c2cc(OCC)c3c4c2c(c1=O)c(OCC)cc4c(=O)n(c3=O)CCC(=O)Nc1ccc2c(c1c1c(ccc3c1cccc3)NC(=O)CCn1c(=O)c3cc(OCC)c4c5c3c(c1=O)c(OCC)cc5c(=O)n(c4=O)C[C@H](CCCC)CC)cccc2)CC |
Number of atoms | 178 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 862843 |
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 | 0:44:19 (hh:mm:ss) |
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