Molecule Type | heteromolecule |
Residue Name (RNME) | 7VAY |
Formula | C64H74N14O12 |
IUPAC InChI Key | VQGDVLNDBXILDZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C64H78N14O12/c79-41-43-29-45(55(81)69-9-1-65-2-10-69)33-46(30-43)56(82)73-17-19-74(20-18-73)57(83)47-31-44(42-80)32-48(34-47)58(84)75-21-23-76(24-22-75)63(89)53-38-51(61(87)72-15-7-68-8-16-72)39-54(40-53)64(90)78-27-25-77(26-28-78)62(88)52-36-49(59(85)70-11-3-66-4-12-70)35-50(37-52)60(86)71-13-5-67-6-14-71/h29-40,65-68,79-80H,1-28,41-42H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCc1cc(cc(c1)C(=O)N1CCN(CC1)C(=O)c1cc(CO)cc(c1)C(=O)N1CCNCC1)C(=O)N1CCN(CC1)C(=O)c1cc(cc(c1)C(=O)N1CCN(CC1)C(=O)c1cc(cc(c1)C(=O)N1CCNCC1)C(=O)N1CCNCC1)C(=O)N1CCNCC1 |
Number of atoms | 164 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1156806 |
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 | 1:04:23 (hh:mm:ss) |
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