| CHEMBL5190753_m1_p0 (2533010) |
| Formula | C25H29N4O2 |
| MW | 417.53 |
| InChIKey | MPPKFHKKACOLAN-AMYUGICYNA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 64 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.98 |
| logP | 4.4663 |
| PSA | 71.25 |
| MR | 126.342 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -28.3702 |
| PM7_Total_Energy_ev | -4798.1111 |
| PM7_Electronic_Energy_ev | -39803.83918 |
| PM7_Dipole_Debye | 36.52977 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -4.581 |
| PM7_LUMO_Energy_ev | 0.76 |
| PM7_COSMO_Area_square_ang | 456.1 |
| PM7_COSMO_Volue_cubic_ang | 521.47 |
| PM7_Electron_Affinity_ev | -0.76 |
| PM7_Ionization_Energy_ev | 4.581 |
| PM7_Energy_Gap_ev | 5.341 |
| PM7_Global_Hardness_ev | 2.6705 |
| PM7_Global_Softness_ev | 0.3744617112900206 |
| PM7_Chemical_Potential_ev | -1.9105 |
| PM7_Electronigativity_ev | 1.9105 |
| PM7_Back_Donation_Energy_ev | -0.667625 |
| PM7_Electrophilicity_ev | 0.683394542220558 |
| OPENEYE_Name | 1-[[4-[4-(4-~{tert}-butylphenyl)triazol-1-yl]phenyl]methyl]piperidine-4-carboxylate |
| SMILES | c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CCC(CC4)C(=O)[O-])C(C)(C)C |
| Canonical_SMILES | OC(=O)C1CCN(CC1)Cc1ccc(cc1)n1nnc(c1)c1ccc(cc1)C(C)(C)C |
| InChI | 1/C25H30N4O2/c1-25(2,3)21-8-6-19(7-9-21)23-17-29(27-26-23)22-10-4-18(5-11-22)16-28-14-12-20(13-15-28)24(30)31/h4-11,17,20H,12-16H2,1-3H3,(H,30,31)/p-1/fC25H29N4O2/q-1 |
| InChI_3D | 1S/C25H30N4O2/c1-25(2,3)21-8-6-19(7-9-21)23-17-29(27-26-23)22-10-4-18(5-11-22)16-28-14-12-20(13-15-28)24(30)31/h4-11,17,20H,12-16H2,1-3H3,(H,30,31) |
| AuxInfo | 1/1/N:21,22,23,5,6,1,2,3,4,7,8,16,17,18,19,24,9,11,10,20,12,13,14,15,25,26,27,29,28,30,31/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s5d6;s3d4;s7d8;d9s10;;;;s16;s17;s15s16s17;;;;s11;s12s21s22s23;s14;d26;s9s13s27;s18s19s24;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-2.0872,9.2597,0;-.6864,10.2835,0;-2.6803,10.0713,0;-1.2796,11.0951,0;.8675,4.5079,0;-.8675,4.5079,0;.8675,5.5131,0;-.8675,5.5131,0;-.8082,7.6104,0;-1.0932,9.37,0;0,4.0104,0;-2.2795,10.9931,0;0,6.0208,0;-.5032,8.5626,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0623,12.3905,0;-3.677,11.2103,0;-3.4597,12.6077,0;0,3.0104,0;-2.8696,11.8004,0;.4983,8.5642,0;.8116,7.6128,0;0,7.0208,0;0,2.0104,0;2.1086,-1.169,0;.7807,-2.281,0;-2.2886,8.8021,0;-.1892,10.3365,0;-3.1773,10.0161,0;-1.0762,11.5518,0;1.3001,4.2573,0;-1.3002,4.2573,0;1.3012,5.7618,0;-1.3012,5.7618,0;-1.2836,7.4553,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.7672,11.9868,0;-2.3573,12.7942,0;-1.6586,12.6855,0;-3.972,11.614,0;-3.3819,10.8067,0;-4.0806,10.9153,0;-3.056,12.9028,0;-3.8634,12.3127,0;-3.7547,13.0114,0;.5,3.0104,0;-.5,3.0104,0; |
| Duplicates | CHEMBL5190753_m1_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190753_m1_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190753_m1_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190753_m1_p0.sdf |