| CHEMBL5186187_s0_p7 (2528016) |
| Formula | C18H24N5O4 |
| MW | 374.42 |
| InChIKey | RZUVQWKMLZQGEY-TZTAUHRENA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 2 |
| Number_Bonds | 52 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 9 |
| HB_Donor | 5 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.04 |
| logP | 3.5858 |
| PSA | 151.73 |
| MR | 104.044 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 22.4262 |
| PM7_Total_Energy_ev | -4641.27071 |
| PM7_Electronic_Energy_ev | -35057.37653 |
| PM7_Dipole_Debye | 29.56865 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.1 |
| PM7_LUMO_Energy_ev | -4.139 |
| PM7_COSMO_Area_square_ang | 409.31 |
| PM7_COSMO_Volue_cubic_ang | 439.62 |
| PM7_Electron_Affinity_ev | 4.139 |
| PM7_Ionization_Energy_ev | 10.1 |
| PM7_Energy_Gap_ev | 5.961 |
| PM7_Global_Hardness_ev | 2.9805 |
| PM7_Global_Softness_ev | 0.33551417547391377 |
| PM7_Chemical_Potential_ev | -7.1195 |
| PM7_Electronigativity_ev | 7.1195 |
| PM7_Back_Donation_Energy_ev | -0.745125 |
| PM7_Electrophilicity_ev | 8.503150520046972 |
| OPENEYE_Name | [amino-[4-[(8-hydroxy-6-methoxycarbonyl-2-naphthyl)carbamoylamino]butylamino]methylene]ammonium |
| SMILES | c1cc(cc2c1cc(cc2O)C(=O)OC)NC(=O)NCCCCNC(=[NH2+])N |
| Canonical_SMILES | COC(=O)c1cc(O)c2c(c1)ccc(c2)NC(=O)NCCCCNC(=[NH2])N |
| InChI | 1/C18H23N5O4/c1-27-16(25)12-8-11-4-5-13(10-14(11)15(24)9-12)23-18(26)22-7-3-2-6-21-17(19)20/h4-5,8-10,24H,2-3,6-7H2,1H3,(H4,19,20,21)(H2,22,23,26)/p+1/fC18H24N5O4/h21-23H,19-20H2/q+1 |
| InChI_3D | 1S/C18H24N5O4/c1-27-16(25)12-8-11-4-5-13(10-14(11)15(24)9-12)23-18(26)22-7-3-2-6-21-17(19)20/h4-5,8-10,21,24H,2-3,6-7,19-20H2,1H3,(H2,22,23,26) |
| AuxInfo | 1/1/N:14,15,16,1,2,17,18,3,5,4,6,8,9,7,10,11,12,13,19,20,22,23,21,26,24,25,27/E:(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s4s6;s3d5;s2d4;s5d7;s8;;;;;s15;s15;s16;d12;s12;s9s13;s12s17;s13s18;d11;d13;s10;s11s14;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s22;s23;s26;s19;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;.8679,1.5135,0;-.8653,-.5012,0;6.936,7.0088,0;5.2056,1.0084,0;-1.7292,-2.0025,0;6.0706,4.5086,0;6.0709,3.5086,0;6.0704,5.5086,0;6.0712,2.5086,0;7.8021,6.5091,0;6.9357,8.0088,0;4.3394,1.5081,0;6.0701,6.5086,0;6.0714,1.5086,0;-1.732,-.0025,0;5.2058,.0084,0;.8679,2.5135,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.4337,1.2544,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;6.5706,4.5087,0;5.5706,4.5085,0;5.5709,3.5085,0;6.5709,3.5087,0;6.5704,5.5087,0;5.5704,5.5085,0;5.5712,2.5085,0;6.5712,2.5087,0;7.8023,6.0091,0;7.3687,8.2589,0;6.5026,8.2587,0;4.3393,2.0081,0;5.637,6.7585,0;6.5045,1.2587,0;.4349,2.7635,0;8.2351,6.7592,0; |
| Duplicates | CHEMBL5186187_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186187_s0_p7.sdf |