Molecule Type | heteromolecule |
Residue Name (RNME) | 06D2 |
Formula | C46H58N4O10 |
IUPAC InChI Key | PTUSOXJDIGFYCB-SFKXIWBKSA-N |
IUPAC InChI | InChI=1S/C46H58N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47-49,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42+,43-,44+,45+,46+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=CN1c2cc(OC)c(cc2[C@@]23[C@H]1[C@@](O)(C(=O)OC)[C@@H](OC(=O)C)[C@]1([C@H]3[N@@H+](CC2)CC=C1)CC)[C@]1(C[C@@H]2C[N@H+](CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC |
Number of atoms | 118 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 330504 |
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 | 0:06:10 (hh:mm:ss) |
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