| CHEMBL5193803_p0_t1 (2536349) |
| Formula | C21H24N3O3 |
| MW | 366.44 |
| InChIKey | FLCSMUCKUNAXHO-QYLZYXQNNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 3 |
| Number_Bonds | 53 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.37 |
| logP | 3.6537 |
| PSA | 83.77 |
| MR | 114.74 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 136.69188 |
| PM7_Total_Energy_ev | -4338.91415 |
| PM7_Electronic_Energy_ev | -34251.60535 |
| PM7_Dipole_Debye | 12.46627 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.012 |
| PM7_LUMO_Energy_ev | -6.199 |
| PM7_COSMO_Area_square_ang | 407.84 |
| PM7_COSMO_Volue_cubic_ang | 450.48 |
| PM7_Electron_Affinity_ev | 6.199 |
| PM7_Ionization_Energy_ev | 11.012 |
| PM7_Energy_Gap_ev | 4.813 |
| PM7_Global_Hardness_ev | 2.4065 |
| PM7_Global_Softness_ev | 0.415541242468315 |
| PM7_Chemical_Potential_ev | -8.6055 |
| PM7_Electronigativity_ev | 8.6055 |
| PM7_Back_Donation_Energy_ev | -0.601625 |
| PM7_Electrophilicity_ev | 15.386376532308331 |
| OPENEYE_Name | (~{Z})-[4-[(4-butoxy-3-methoxy-phenyl)methyl]-5-oxo-imidazol-2-ylidene]-phenyl-ammonium |
| SMILES | c1ccc(cc1)[NH+]=C2N=C(C(=O)N2)Cc3ccc(c(c3)OC)OCCCC |
| Canonical_SMILES | CCCCOc1ccc(cc1OC)CC1=N/C(=[NH]c2ccccc2)/NC1=O |
| InChI | 1/C21H23N3O3/c1-3-4-12-27-18-11-10-15(14-19(18)26-2)13-17-20(25)24-21(23-17)22-16-8-6-5-7-9-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,24,25)/p+1/fC21H24N3O3/h22,24H/q+1 |
| InChI_3D | 1S/C21H24N3O3/c1-3-4-12-27-18-11-10-15(14-19(18)26-2)13-17-20(25)24-21(23-17)22-16-8-6-5-7-9-16/h5-11,14,22H,3-4,12-13H2,1-2H3,(H,24,25)/b22-21+ |
| AuxInfo | 1/1/N:16,17,19,20,1,2,3,5,6,4,7,21,18,8,9,10,13,11,12,14,15,24,22,23,25,26,27/E:(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;s13;;;;s9s13;s16;s19;s20;d13s15;s14s15;s10w15;d14;s12s17;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/rC:4.4991,-.7577,0;3.5485,-1.0682,0;4.7111,.2196,0;-.7735,-2.5312,0;2.8023,-.3946,0;3.965,.8932,0;-1.3589,-3.342,0;-2.1774,-1.5115,0;-1.1777,-1.6165,0;3.0068,.5895,0;-2.3586,-3.237,0;-2.7729,-2.3213,0;;-.3065,.9519,0;1.3131,.9519,0;-1.3057,-7.697,0;-4.3551,-3.026,0;-.5889,-.8082,0;-1.7152,-6.7847,0;-2.1248,-5.8724,0;-2.5343,-4.9602,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;-1.2577,1.2606,0;-3.7675,-2.2169,0;-2.9439,-4.0479,0;4.8702,-1.0927,0;3.4446,-1.5573,0;5.1871,.3728,0;-.2762,-2.5834,0;2.3271,-.5499,0;4.071,1.3819,0;-1.1548,-3.7984,0;-2.3795,-1.0542,0;-1.7618,-7.9018,0;-.8495,-7.4923,0;-1.1009,-8.1532,0;-3.9506,-3.3198,0;-4.7597,-2.7321,0;-4.649,-3.4305,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.2591,-6.58,0;-2.1714,-6.9895,0;-1.6686,-5.6677,0;-2.5809,-6.0772,0;-2.9905,-5.1649,0;-2.0782,-4.7554,0;.4999,2.0426,0;2.3692,1.7486,0; |
| Duplicates | CHEMBL5193803_p0_t1;CHEMBL5193803_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193803_p0_t1.sdf |