Molecule Type | heteromolecule |
Residue Name (RNME) | I7R5 |
Formula | C42H42N28O14 |
IUPAC InChI Key | ZDOBFUIMGBWEAB-GLRHLZSCSA-N |
IUPAC InChI | InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25-,26+,27-,28+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1N2CN3C(=O)N4[C@H]5[C@@H]3N3CN6[C@H]2[C@H]2N1CN1C(=O)N7[C@H]8[C@@H]1N(CN2C6=O)C(=O)N8CN1[C@H]2N(C7)C(=O)N6[C@H]2N(C1=O)CN1[C@@H]2N(C6)C(=O)N6[C@@H]2N(C1=O)CN1[C@@H]2[C@@H]7N(CN8C(=O)N(C4)[C@@H]4N(CN5C3=O)C(=O)N([C@@H]84)CN7C1=O)C(=O)N2C6 |
Number of atoms | 126 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 536827 |
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 | 0:16:03 (hh:mm:ss) |
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