Molecule Type | heteromolecule |
Residue Name (RNME) | J0RB |
Formula | C18H18N2O3 |
IUPAC InChI Key | XSFACNQCHRZSHQ-KBXCAEBGSA-N |
IUPAC InChI | InChI=1S/C18H18N2O3/c21-15-7-5-12(6-8-15)10-18(17(22)23)11-14-9-13-3-1-2-4-16(13)20(14)19-18/h1-8,14,19,21H,9-11H2,(H,22,23)/t14-,18+/m0/s1 |
IUPAC Name | (2R,3aS)-2-[(4-hydroxyphenyl)methyl]-1,3,3a,4-tetrahydropyrazolo[1,5-a]indole-2-carboxylic acid |
Common Name | |
Canonical SMILES (Daylight) | Oc1ccc(cc1)C[C@@]1(C[C@H]2N(N1)c1c(C2)cccc1)C(=O)O |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1273182 |
ChEMBL ID | 1982902 |
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 | 3:38:46 (hh:mm:ss) |
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