Molecule Type | heteromolecule |
Residue Name (RNME) | _NWH |
Formula | C44H52O7 |
IUPAC InChI Key | URRKVLDWLXYQDY-FEJRPWJDSA-N |
IUPAC InChI | InChI=1S/C44H52O7/c1-39(2)31-14-17-44(7)37(42(31,5)16-15-32(39)46)29(45)22-27-28-23-41(4,19-18-40(28,3)20-21-43(27,44)6)38(50)51-30-13-12-26-33(36(30)49)35(48)25-11-9-8-10-24(25)34(26)47/h8-13,22,28,31-32,37,46,49H,14-21,23H2,1-7H3/t28-,31+,32-,37-,40-,41-,42+,43-,44-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1C=C2[C@H]3C[C@@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 |
Number of atoms | 103 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 7649 |
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 | 2:21:12 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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