| CHEMBL106186_p0_t1 (6497) |
| Formula | C22H24N5O2 |
| MW | 390.46 |
| InChIKey | LXZGNBVSBAMFGA-LERXJMETNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 5 |
| Number_Bonds | 57 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.9 |
| logP | 2.7237 |
| PSA | 67.07 |
| MR | 121.52 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 163.87272 |
| PM7_Total_Energy_ev | -4540.35223 |
| PM7_Electronic_Energy_ev | -38491.689 |
| PM7_Dipole_Debye | 2.11697 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.753 |
| PM7_LUMO_Energy_ev | -3.521 |
| PM7_COSMO_Area_square_ang | 403.61 |
| PM7_COSMO_Volue_cubic_ang | 468.06 |
| PM7_Electron_Affinity_ev | 3.521 |
| PM7_Ionization_Energy_ev | 10.753 |
| PM7_Energy_Gap_ev | 7.232 |
| PM7_Global_Hardness_ev | 3.616 |
| PM7_Global_Softness_ev | 0.27654867256637167 |
| PM7_Chemical_Potential_ev | -7.137 |
| PM7_Electronigativity_ev | 7.137 |
| PM7_Back_Donation_Energy_ev | -0.904 |
| PM7_Electrophilicity_ev | 7.043247925884955 |
| OPENEYE_Name | 2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-6~{H}-imidazo[1,2-c]quinazolin-5-one |
| SMILES | c1ccc2c(c1)c3nc(cn3c(=O)[nH]2)C[NH+]4CCN(CC4)c5ccccc5OC |
| Canonical_SMILES | COc1ccccc1N1CC[NH+](CC1)Cc1nc2n(c1)c(=O)[nH]c1c2cccc1 |
| InChI | 1/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)/p+1/fC22H24N5O2/h24-25H/q+1 |
| InChI_3D | 1S/C22H23N5O2/c1-29-20-9-5-4-8-19(20)26-12-10-25(11-13-26)14-16-15-27-21(23-16)17-6-2-3-7-18(17)24-22(27)28/h2-9,15H,10-14H2,1H3,(H,24,28)/p+1 |
| AuxInfo | 1/1/N:21,1,2,3,4,5,6,7,8,19,20,17,18,22,9,14,10,11,12,13,15,16,23,25,27,26,24,28,29/E:(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;d9;s10;;;;s17;s18;;s14;s14d15;s9s15s16;s11s16;s12s17s18;s19s20s22;d16;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s25;s27;/rC:0,1.0056,0;;3.5631,9.2695,0;4.3262,9.9158,0;.8679,1.5134,0;.8679,-.4978,0;3.7355,8.2844,0;5.2714,9.5735,0;4.224,1.6775,0;1.7358,1.0056,0;1.7371,0,0;4.6807,7.9422,0;5.4534,8.585,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;4.0845,6.3175,0;5.7933,6.6165,0;4.2577,5.3274,0;5.9666,5.6265,0;7.1586,8.8886,0;4.3198,3.4643,0;2.814,2.4976,0;3.4726,1.0054,0;2.6038,-.4989,0;4.8531,6.9572,0;5.1996,4.9771,0;4.341,-.4975,0;6.3937,8.2446,0;-.4337,1.2543,0;-.4327,-.2506,0;3.093,9.4397,0;4.2379,10.4079,0;.8679,2.0134,0;.8677,-.9978,0;3.3526,7.9629,0;5.6529,9.8967,0;4.7127,1.5719,0;3.8358,6.7513,0;3.6142,6.1475,0;6.2933,6.6164,0;5.8798,7.109,0;3.7577,5.329,0;4.1684,4.8355,0;6.2177,5.1941,0;6.4363,5.7978,0;6.8366,9.2711,0;7.4807,8.5062,0;7.5411,9.2107,0;3.8876,3.7157,0;4.752,3.2129,0;2.6037,-.9989,0;5.5829,4.6559,0; |
| Duplicates | CHEMBL106186_p0_t1;CHEMBL106186_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106186_p0_t1.sdf |