Molecule Type | heteromolecule |
Residue Name (RNME) | 7SV7 |
Formula | C65H97N5O10 |
IUPAC InChI Key | MLAOYZQSGYUUFK-SLAOTVQRSA-N |
IUPAC InChI | InChI=1S/C65H97N5O10/c1-44(2)15-14-16-45(3)53-23-24-54-51-22-21-48-39-50(29-31-64(48,4)55(51)30-32-65(53,54)5)80-36-13-11-34-67-63(76)43-79-42-62(75)66-33-10-8-9-12-35-70-41-49(68-69-70)40-52(56(71)25-17-46-19-27-58(73)60(37-46)77-6)57(72)26-18-47-20-28-59(74)61(38-47)78-7/h17-20,25-28,37-38,41,44-45,48,50-51,53-55,68-69,71,73-74H,8-16,21-24,29-36,39-40,42-43H2,1-7H3,(H,66,75)(H,67,76)/b25-17+,26-18+,56-52-/t45-,48-,50+,51+,53-,54+,55+,64+,65-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(C)CCC[C@@H](C)[C@@H]1[C@]2(C)[C@@H](CC1)[C@H]1[C@H](CC2)[C@]2(C)[C@H](CC1)C[C@H](CC2)OCCCCNC(=O)COCC(=O)NCCCCCCN1C=C(NN1)C/C(=C(/O)\C=C\c1ccc(O)c(c1)OC)/C(=O)/C=C/c1ccc(O)c(c1)OC |
Number of atoms | 177 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 459039 |
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 | 0:46:07 (hh:mm:ss) |
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