| CHEMBL104059_s0_p7 (4188) |
| Formula | C24H28N5O4 |
| MW | 450.52 |
| InChIKey | QWTPCZHSJAZMQH-KCQRXJPMNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 2 |
| Number_Bonds | 62 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.41 |
| logP | 2.0242 |
| PSA | 139.78 |
| MR | 124.538 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 66.09611 |
| PM7_Total_Energy_ev | -5431.29976 |
| PM7_Electronic_Energy_ev | -49801.26103 |
| PM7_Dipole_Debye | 10.2015 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.325 |
| PM7_LUMO_Energy_ev | -3.374 |
| PM7_COSMO_Area_square_ang | 445.64 |
| PM7_COSMO_Volue_cubic_ang | 557.37 |
| PM7_Electron_Affinity_ev | 3.374 |
| PM7_Ionization_Energy_ev | 11.325 |
| PM7_Energy_Gap_ev | 7.951 |
| PM7_Global_Hardness_ev | 3.9755 |
| PM7_Global_Softness_ev | 0.2515406867060747 |
| PM7_Chemical_Potential_ev | -7.3495 |
| PM7_Electronigativity_ev | 7.3495 |
| PM7_Back_Donation_Energy_ev | -0.993875 |
| PM7_Electrophilicity_ev | 6.793503993208401 |
| OPENEYE_Name | [amino-[[2-[[2-[[(1~{S})-2-methoxy-2-oxo-1-[[4-(2-phenylethynyl)phenyl]methyl]ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-methyl-amino]methylene]ammonium |
| SMILES | C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)CN(C(=[NH2+])N)C)c2ccccc2 |
| Canonical_SMILES | COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)CN(C(=[NH2])N)C |
| InChI | 1/C24H27N5O4/c1-29(24(25)26)16-22(31)27-15-21(30)28-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20H,14-16H2,1-2H3,(H3,25,26)(H,27,31)(H,28,30)/p+1/fC24H28N5O4/h27-28H,25-26H2/q+1 |
| InChI_3D | 1S/C24H28N5O4/c1-29(24(25)26)16-22(31)27-15-21(30)28-20(23(32)33-2)14-19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h3-7,10-13,20H,14-16,25-26H2,1-2H3,(H,27,31)(H,28,30)/t20-/m0/s1 |
| AuxInfo | 1/1/N:19,20,3,4,5,6,7,1,2,8,9,10,11,21,23,22,12,13,14,24,16,15,17,18,25,26,27,28,29,31,30,32,33/E:(4,5)(6,7)(10,11)(12,13)(25,26)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;;s14;s15;s16;s17s21;d18;s18;s15s23;s16s24;s18s19s22;d15;d16;d17;s17s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s28;s25;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;-1.7321,13.0208,0;-.866,10.5208,0;1,9.0208,0;-2.5981,15.5208,0;-.866,15.5208,0;2.5,9.8868,0;0,8.0208,0;-1.7321,14.0208,0;-.866,11.5208,0;0,9.0208,0;-3.4641,15.0208,0;-2.5981,16.5208,0;-.866,12.5208,0;0,10.0208,0;-1.7321,15.0208,0;-2.5981,12.5208,0;-1.7321,10.0208,0;1.5,8.1548,0;1.5,9.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-1.116,15.9538,0;-.616,15.0878,0;-.433,15.7708,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;-2.2321,14.0208,0;-1.2321,14.0208,0;-1.366,11.5208,0;-.366,11.5208,0;-.5,9.0208,0;-3.4641,14.5208,0;-3.0311,16.7708,0;-2.1651,16.7708,0;-.433,12.7708,0;.433,10.2708,0;-3.8971,15.2708,0; |
| Duplicates | CHEMBL104059_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104059_s0_p7.sdf |