Molecule Type | heteromolecule |
Residue Name (RNME) | M0M0 |
Formula | C70H112N2O4 |
IUPAC InChI Key | DALOVMRIQOETHU-UPJGTTTMSA-N |
IUPAC InChI | InChI=1S/C70H112N2O4/c1-5-9-13-17-21-25-29-33-37-41-53(42-38-34-30-26-22-18-14-10-6-2)71-67(73)59-49-45-55-57-47-51-61-66-62(52-48-58(64(57)66)56-46-50-60(68(71)74)65(59)63(55)56)70(76)72(69(61)75)54(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4/h45-46,49-50,53-54,57-58,61-62,64,66H,5-44,47-48,51-52H2,1-4H3/t57-,58-,61-,62+,64-,66+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCC(N1C(=O)[C@@H]2CC[C@H]3[C@H]4[C@@H]2[C@@H](C1=O)CC[C@@H]4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C(CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC |
Number of atoms | 188 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302642 |
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 | 0:54:15 (hh:mm:ss) |
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