Molecule Type | heteromolecule |
Residue Name (RNME) | J51N |
Formula | C30H27Cl3O8 |
IUPAC InChI Key | ITMXZWXSZNBZAO-HZAQMHFWSA-N |
IUPAC InChI | InChI=1S/C30H27Cl3O8/c1-11-20(16(39-4)10-18(41-6)24(11)31)12-7-17(40-5)25(32)13-8-19-29(2,3)23-22(14(34)9-15(35)26(23)33)28(37)30(19,38)27(36)21(12)13/h7,9-10,19,34-35,38H,8H2,1-6H3/t19-,30-/m1/s1 |
IUPAC Name | |
Common Name | FormicamycinE |
Canonical SMILES (Daylight) | COc1cc(c2C(=O)[C@]3(O)[C@@H](C(C)(C)c4c(C3=O)c(cc(c4Cl)O)O)Cc2c1Cl)c1c(C)c(c(cc1OC)OC)Cl |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369838 |
ChemSpider ID | 58825818 |
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 | 0:09:54 (hh:mm:ss) |
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