Molecule Type | heteromolecule |
Residue Name (RNME) | IKVG |
Formula | C74H21NO5 |
IUPAC InChI Key | VBFVYGDSOZCOLV-KRHJKBOYSA-N |
IUPAC InChI | InChI=1S/C74H49NO5/c1-75-7-73-68-60-52-42-32-24-16-14-15-18-22-20(16)28-36-30(22)40-34-26(18)27-19(15)23-21-17(14)25(24)33-39-29(21)37-31(23)41-35(27)45-44(34)56-50(40)58-48(36)54(46(52)38(28)32)62(68)64(58)70-66(56)67-57(45)51(41)59-49(37)55-47(39)53(43(33)42)61(60)69(73)63(55)65(59)71(67)74(70,73)72(75)12-3-5-13(6-4-12)80-11-79-10-78-9-77-8-76-2/h3-6,14-16,18-20,22-24,26-28,30-32,34-36,38,40-41,44-45,51,55,57,67,71-72H,7-11H2,1-2H3/t14-,15+,16-,18+,19-,20-,22+,23-,24+,26-,27+,28-,30+,31-,32-,34+,35-,36-,38+,40-,41+,44-,45+,51+,55+,57-,67+,71+,72+,73+,74-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCOCOCOCOc1ccc(cc1)[C@H]1N(C)C[C@]23[C@@]41c1c5=C6[C@@H]7c8c1c1c4c4c9c%10c%11c4c2c2c4c3c5c3c6c5c6c7c7c8c8c1c9c1c8c8c7c7c6[C@H]6c5c5c3c4c3c4[C@@H]2[C@@H]%11c2c9c%10c1c1c9[C@@H]9[C@H](c42)c(c53)c6c9c7c81 |
Number of atoms | 101 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248119 |
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 | 0:20:05 (hh:mm:ss) |
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