Molecule Type | heteromolecule |
Residue Name (RNME) | 5N7A |
Formula | C35H34N2O5 |
IUPAC InChI Key | OBZKVEFIYJWYSU-SVBPBHIXSA-N |
IUPAC InChI | InChI=1S/C35H34N2O5/c1-36-10-8-21-17-31-32-18-23(21)26(36)14-19-4-6-28(38)24(12-19)25-13-20(5-7-30(25)40-3)15-27-33-22(9-11-37(27)2)16-29(39)34(41-31)35(33)42-32/h4-7,12-13,16-18,26-27,38-39H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1c2Oc3c4Oc2c2[C@@H](N(CCc2c1)C)Cc1cc(c2cc(C[C@H]5c(c4)c(c3)CCN5C)ccc2O)c(cc1)OC |
Number of atoms | 76 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309786 |
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 | 0:03:42 (hh:mm:ss) |
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