Molecule Type | heteromolecule |
Residue Name (RNME) | V66D |
Formula | C57H38O9 |
IUPAC InChI Key | YBFAGCHTUFXDLG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C57H38O9/c58-38-39-6-16-45(17-7-39)62-51-30-32-53(33-31-51)64-47-20-10-41(11-21-47)57(60)43-14-24-49(25-15-43)66-55-36-34-54(35-37-55)65-48-22-12-42(13-23-48)56(59)40-8-18-46(19-9-40)63-52-28-26-50(27-29-52)61-44-4-2-1-3-5-44/h1-38H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=Cc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccc(cc1)Oc1ccccc1 |
Number of atoms | 104 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 231026 |
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 | 0:40:28 (hh:mm:ss) |
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