Molecule Type | heteromolecule |
Residue Name (RNME) | DVM1 |
Formula | C49H54F2N8O6 |
IUPAC InChI Key | AMDUIKREWRGPPU-GNATXCKQSA-N |
IUPAC InChI | InChI=1S/C49H56F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,27,29-30,37-41,54-55H,7,11,15-17,21,23H2,1-6H3,(H,56,62)(H,57,63)/t27?,29-,30+,37?,38+,39+,40-,41-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=[N]=C[C@H](N1)c1ccc3c(c1)C(F)(F)c1c3ccc(c1)[C@H]1C=CC3=[N]=C(NC3=C1)[C@H]1[C@@H]3CC[C@H](N1C(=O)[C@@H](C(C)C)NC(=O)OC)C3)CC2)C(C)C |
Number of atoms | 119 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569008 |
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 | 0:14:09 (hh:mm:ss) |
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