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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 | Template |
Total Processing Time | 0:00:01 (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | AQ4N |
Formula | C612H301N243O121C3H4N2OC2H4N2C2H3NO |
IUPAC InChI Key | VOJYBQAQVWLMAN-VFJICOBLSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCNO/C=C/[C@@H]1[N@]2(C)CCNC(=O)CCN(CCC(=O)NCC[N@]2([C@]1(C)CC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)N/C=C/[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCNC(=O)CCN(CCC(=O)N/C=C/N(CCC(=O)N/C=C/N(CCC(=O)NCCN(CCC(=O)N/C=C/[NH3])CCC(=O)N/C=C/[NH3])CCC(=O)NCCN(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN(CCC(=O)N/C=C\N(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCNC(=O)CCN(CCC(=O)N/C=C/N(CCC(=O)NCCN(CCC(=O)NCCN1C[C@H]([C@H]1CC(=O)N/C=C/N(CCC(=O)N/C=C/[NH3])CCC(=O)NCC[NH3])C(=O)NCCN(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN(CCC(=O)N/C=C/N(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN(/C=C/C(=O)NCC[NH3])CCC(=O)N/C=C/[NH3])CCC(=O)NCCN(CCC(=O)NCCN(/C=C\CO)CCCNCCN(C[C@H]([C@H](N(/C=C\C(=O)NCC[NH3])/C=C/N)CC(=O)NCC[NH3])C(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)N/C=C/[NH3])CCC(=O)N/C=C\[NH3])CCC(=O)NCCN(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCN1CCC(=O)NCCN2CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN3CCC(=O)NC[C@](CCNC(=O)[C@@H]4CN5CCNC(=O)CCN6CCNC(=O)CCN(CCNC(=O)CC1)CCC(=O)NCCN1CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)N/C=C/N7C[C@]8([C@@]7(CC(=O)N[C@H]7[C@@](CN[C@@H](/C=C\N(/C=C/NC(=O)/C=C/N(CCNC(=O)CC6)CCC(=O)NCCN(CCC(=O)NCC[NH3])C[C@H]([C@H](CCN(CCNC(=O)[C@H]4CN(CCNC(=O)CC1)CCC(=O)NCCN(CCC(=O)NCC[NH3])CC[C@@H](O8)NCC[NH3])CCC(=O)NCC[NH3])ON)O[C@@](CCN(CCNC(=O)CC5)/C=C\C(=O)N/C=C/[NH3])(NCC[NH3])[C@@H](NCC[NH3])O)CCC(=O)N/C=C/[NH3])O)([C@@H]7[NH3])[NH3])[C@H](C[NH3])NC(=O)CC3)OC[C@@H]1CN(CCNC(=O)CCN(CCNC(=O)CCN(CCNC(=O)CC2)CCC(=O)N/C=C/N(CCC(=O)NCCN(CCC(=O)N/C=C/[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)NCCN(CCC(=O)N/C=C/[NH3])CCC(=O)NCC[NH3])C[C@@H]1C(=O)NCC[NH3])([NH3])[C@@H](CC(=O)NCC[NH3])NCCC(=O)NCC[NH3])CCC(=O)NCCN(/C=C/C(=O)N/C=C/N(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3])CCC(=O)N/C=C/N(CCC(=O)NCC[NH3])CCC(=O)NCC[NH3].[NH3]CCNCO.[NH3]CCNCO.NCC[NH3].CC[NH3].O |
Number of atoms | 1312 |
Net Charge | -64 |
Forcefield | multiple |
Molecule ID | 1179235 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.