| CHEMBL108752_p0_t1 (9374) |
| Formula | C21H29N4O3 |
| MW | 385.49 |
| InChIKey | KSHUFMRAANETOX-JMKKTTJSNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 4 |
| Number_Bonds | 60 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 1 |
| 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 | 2.41 |
| logP | 2.4861 |
| PSA | 85.73 |
| MR | 119.563 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 58.93674 |
| PM7_Total_Energy_ev | -4595.5172 |
| PM7_Electronic_Energy_ev | -36817.27444 |
| PM7_Dipole_Debye | 23.00323 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.684 |
| PM7_LUMO_Energy_ev | -4.792 |
| PM7_COSMO_Area_square_ang | 420.38 |
| PM7_COSMO_Volue_cubic_ang | 465.16 |
| PM7_Electron_Affinity_ev | 4.792 |
| PM7_Ionization_Energy_ev | 10.684 |
| PM7_Energy_Gap_ev | 5.892 |
| PM7_Global_Hardness_ev | 2.946 |
| PM7_Global_Softness_ev | 0.3394433129667346 |
| PM7_Chemical_Potential_ev | -7.738 |
| PM7_Electronigativity_ev | 7.738 |
| PM7_Back_Donation_Energy_ev | -0.7365 |
| PM7_Electrophilicity_ev | 10.162363204344874 |
| OPENEYE_Name | ~{N}-cyclohexyl-~{N}-methyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-8-yl)oxy]butanamide |
| SMILES | c1cc(cc2c1CN3C(=[NH+]2)NC(=O)C3)OCCCC(=O)N(C4CCCCC4)C |
| Canonical_SMILES | O=C1NC2=[NH]c3c(CN2C1)ccc(c3)OCCCC(=O)N(C1CCCCC1)C |
| InChI | 1/C21H28N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-10-9-15-13-25-14-19(26)23-21(25)22-18(15)12-17/h9-10,12,16H,2-8,11,13-14H2,1H3,(H,22,23,26)/p+1/fC21H29N4O3/h22-23H/q+1 |
| InChI_3D | 1S/C21H29N4O3/c1-24(16-6-3-2-4-7-16)20(27)8-5-11-28-17-10-9-15-13-25-14-19(26)23-21(25)22-18(15)12-17/h9-10,12,16,22H,2-8,11,13-14H2,1H3,(H,23,26) |
| AuxInfo | 1/1/N:18,12,13,14,20,15,16,19,1,2,21,3,10,11,4,17,6,5,7,9,8,24,22,25,23,26,27,28/E:(3,4)(6,7)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s19;s20;s7s8;s8s10s11;s5d8;s9s17s18;d7;d9;s6s21;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7357,0,0;1.7371,-1.0057,0;0,-1.0057,0;5.0234,-.5047,0;3.4722,-1.0081,0;-.8596,-5.5069,0;2.6012,.5067,0;4.4313,.3108,0;-5.2204,-5.4911,0;-4.5772,-6.2569,0;-4.8843,-4.5493,0;-3.5879,-6.079,0;-3.895,-4.3714,0;-3.2417,-5.1353,0;-1.7235,-7.0082,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;3.4726,-.0003,0;2.6037,-1.5046,0;-1.7249,-6.0082,0;6.0234,-.505,0;.0071,-6.0057,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.2787,.8888,0;2.9227,.8897,0;4.2281,.7676,0;4.8644,.5607,0;-5.6545,-5.243,0;-5.5409,-5.8749,0;-5.0099,-6.5075,0;-4.4051,-6.7263,0;-4.8865,-4.0493,0;-5.3771,-4.4651,0;-3.5872,-6.579,0;-3.0955,-6.1661,0;-3.4638,-4.1182,0;-4.0685,-3.9024,0;-2.9224,-4.7506,0;-2.2235,-7.0089,0;-1.2235,-7.0074,0;-1.7228,-7.5082,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;4.585,-1.7955,0;2.6029,-2.0046,0; |
| Duplicates | CHEMBL108752_p0_t1;CHEMBL108752_p7_t0;CHEMBL108752_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108752_p0_t1.sdf |