| CHEMBL5190924_p0 (2533188) |
| Formula | C27H33FN4O3 |
| MW | 480.58 |
| InChIKey | UUODPXIRRTZBLM-PKRZOPRNNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 68 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 3 |
| Number_Bonds | 70 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.65 |
| logP | 4.8689 |
| PSA | 87.46 |
| MR | 137.328 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -107.96748 |
| PM7_Total_Energy_ev | -5857.56634 |
| PM7_Electronic_Energy_ev | -58516.91751 |
| PM7_Dipole_Debye | 7.26496 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.668 |
| PM7_LUMO_Energy_ev | -0.599 |
| PM7_COSMO_Area_square_ang | 433.49 |
| PM7_COSMO_Volue_cubic_ang | 616.89 |
| PM7_Electron_Affinity_ev | 0.599 |
| PM7_Ionization_Energy_ev | 8.668 |
| PM7_Energy_Gap_ev | 8.069 |
| PM7_Global_Hardness_ev | 4.0345 |
| PM7_Global_Softness_ev | 0.24786218862312553 |
| PM7_Chemical_Potential_ev | -4.6335 |
| PM7_Electronigativity_ev | 4.6335 |
| PM7_Back_Donation_Energy_ev | -1.008625 |
| PM7_Electrophilicity_ev | 2.660716600570083 |
| OPENEYE_Name | ~{N}-[3-[1-[6-[ethyl-[(3-fluorophenyl)methyl]amino]hexyl]-6-oxo-pyridazin-3-yl]-4-hydroxy-phenyl]acetamide |
| SMILES | c1cc(cc(c1)F)CN(CC)CCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)NC(=O)C |
| Canonical_SMILES | CCN(Cc1cccc(c1)F)CCCCCCn1nc(ccc1=O)c1cc(ccc1O)NC(=O)C |
| InChI | 1/C27H33FN4O3/c1-3-31(19-21-9-8-10-22(28)17-21)15-6-4-5-7-16-32-27(35)14-12-25(30-32)24-18-23(29-20(2)33)11-13-26(24)34/h8-14,17-18,34H,3-7,15-16,19H2,1-2H3,(H,29,33)/f/h29H |
| InChI_3D | 1S/C27H33FN4O3/c1-3-31(19-21-9-8-10-22(28)17-21)15-6-4-5-7-16-32-27(35)14-12-25(30-32)24-18-23(29-20(2)33)11-13-26(24)34/h8-14,17-18,34H,3-7,15-16,19H2,1-2H3,(H,29,33) |
| AuxInfo | 1/1/N:19,18,26,22,21,24,23,1,2,5,3,13,4,14,27,25,7,6,20,17,9,12,10,8,15,11,16,35,30,28,31,29,33,34,32/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s2d7;s3d6;s4d8;d5s7;;d13;s8s13;s14;;s17;;s9;;s21;s21;s22;s23;s19;s24;d15;s16s25s28;s10s17;s20s26s27;d16;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s34;/rC:-3.467,10.0077,0;-2.5988,9.5114,0;3.4723,-1.0008,0;2.6026,-1.5048,0;-3.4685,11.0129,0;2.6025,.5004,0;-1.7335,11.0154,0;1.7327,-.0036,0;-1.732,10.0102,0;3.4679,-.0008,0;1.7284,-1.0087,0;-2.6017,11.5218,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3315,1.5006,0;3.4647,1.9992,0;1.7321,10.0102,0;-.866,9.5102,0;0,5.0102,0;0,6.0102,0;0,4.0102,0;0,7.0102,0;0,3.0102,0;.866,9.5102,0;0,8.0102,0;.8674,1.5027,0;0,2.0102,0;4.3331,.5006,0;0,9.0102,0;-1.7349,2.0002,0;5.1968,2.0019,0;.8631,-1.5101,0;-2.6032,12.5218,0;-3.8993,9.7564,0;-2.5981,9.0114,0;3.9061,-1.2495,0;2.6048,-2.0048,0;-3.9026,11.261,0;2.6024,1.0004,0;-1.3001,11.2647,0;0,-.5,0;-1.3001,.247,0;3.714,2.4326,0;3.2154,1.5658,0;3.0313,2.2485,0;1.4821,10.4432,0;1.9821,9.5772,0;2.1651,10.2602,0;-.616,9.9432,0;-1.116,9.0772,0;.5,5.0102,0;-.5,5.0102,0;-.5,6.0102,0;.5,6.0102,0;.5,4.0102,0;-.5,4.0102,0;-.5,7.0102,0;.5,7.0102,0;.5,3.0102,0;-.5,3.0102,0;1.116,9.0772,0;.616,9.9432,0;-.5,8.0102,0;.5,8.0102,0;4.7665,.2512,0;.8639,-2.0101,0; |
| Duplicates | CHEMBL5190924_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190924_p0.sdf |