Molecule Type | heteromolecule |
Residue Name (RNME) | FTNI |
Formula | C72H60N12O4 |
IUPAC InChI Key | IDJDNMWKSAYPEX-LVRZSLCJSA-N |
IUPAC InChI | InChI=1S/C72H60N12O4/c85-69-53-11-1-12-54(39-53)70(86)78-74-42-58-16-4-24-66-62(58)20-8-36-82(66)46-50-29-33-52(34-30-50)48-84-38-10-22-64-60(18-6-26-68(64)84)44-76-80-72(88)56-14-2-13-55(40-56)71(87)79-75-43-59-17-5-25-67-63(59)21-9-37-83(67)47-51-31-27-49(28-32-51)45-81-35-7-19-61-57(41-73-77-69)15-3-23-65(61)81/h1-44,73-76H,45-48H2,(H,77,85)(H,78,86)(H,79,87)(H,80,88)/b57-41-,58-42+,59-43+,60-44- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1c2cc(cc1)C(=O)NN/C=c/1\cccc3c1cccn3Cc1ccc(cc1)Cn1c3c(ccc1)/c(=C\NNC(=O)c1cc(ccc1)C(=O)NN/C=c\1/c4c(ccc1)n(ccc4)Cc1ccc(cc1)Cn1c4c(ccc1)/c(=C\NNC2=O)/ccc4)/ccc3 |
Number of atoms | 148 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363486 |
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 | 0:57:23 (hh:mm:ss) |
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