Molecule Type | heteromolecule |
Residue Name (RNME) | 40GY |
Formula | C30H46O3 |
IUPAC InChI Key | APHQNJVBNMVFGR-ZGICCTLOSA-N |
IUPAC InChI | InChI=1S/C30H46O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-25,31H,9-17H2,1-7H3/t19-,20-,23-,24-,25+,28+,29+,30+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=CC[C@@H](OC1=O)[C@@H]([C@H]1CC[C@@]2([C@@]1(C)CC[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)C)C |
Number of atoms | 79 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302820 |
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 | 0:04:07 (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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