Molecule Type | heteromolecule |
Residue Name (RNME) | 1N15 |
Formula | C21H22N4O6S |
IUPAC InChI Key | JNILDOCCNUCIQL-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15,22H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)/t15-/m0/s1 |
IUPAC Name | (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@H](NC(=O)c1sc(cc1)N(C)Cc1ccc2c(c1)[C](=O)=[N]=C(N2)C)CCC(=O)O |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313474 |
ChEMBL ID | 225071 |
Clinial Phase (ChEMBL) | 4 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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