Molecule Type | heteromolecule |
Residue Name (RNME) | AQRA |
Formula | C28H34N2O2 |
IUPAC InChI Key | MDISNMPRWVXCDE-CLYKQLRXSA-N |
IUPAC InChI | InChI=1S/C28H34N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-10,16,22-24,29,31H,11-15,17H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1 |
IUPAC Name | |
Common Name | (1R,2S,4S,5S,6R,9S,10R)-6-Methoxy-5,20-dimethyl-4-phenyl-3,20-diazahexacyclo[8.7.3.1~5,9~.0~1,9~.0~2,6~.0~12,17~]henicosa-12,14,16-trien-15-ol |
Canonical SMILES (Daylight) | c1c(O)ccc2c1[C@]13CCN(C)[C@H](C2)[C@]21C[C@]1(C)[C@@](OC)([C@H]3N[C@H]1c1ccccc1)CC2 |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309485 |
ChemSpider ID | 61710558 |
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 | 0:02:08 (hh:mm:ss) |
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