| CHEMBL5190753_m1_p7 (2533011) |
| Formula | C25H30N4O2 |
| MW | 418.54 |
| InChIKey | MPPKFHKKACOLAN-LBOYIXSDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 65 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.98 |
| logP | 4.6805 |
| PSA | 72.45 |
| MR | 127.305 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 48.2307 |
| PM7_Total_Energy_ev | -4808.09395 |
| PM7_Electronic_Energy_ev | -40514.41223 |
| PM7_Dipole_Debye | 18.69973 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.701 |
| PM7_LUMO_Energy_ev | -2.164 |
| PM7_COSMO_Area_square_ang | 454.86 |
| PM7_COSMO_Volue_cubic_ang | 524.3 |
| PM7_Electron_Affinity_ev | 2.164 |
| PM7_Ionization_Energy_ev | 7.701 |
| PM7_Energy_Gap_ev | 5.537 |
| PM7_Global_Hardness_ev | 2.7685 |
| PM7_Global_Softness_ev | 0.36120642947444465 |
| PM7_Chemical_Potential_ev | -4.9325 |
| PM7_Electronigativity_ev | 4.9325 |
| PM7_Back_Donation_Energy_ev | -0.692125 |
| PM7_Electrophilicity_ev | 4.393996071880079 |
| OPENEYE_Name | 1-[[4-[4-(4-~{tert}-butylphenyl)triazol-1-yl]phenyl]methyl]piperidin-1-ium-4-carboxylate |
| SMILES | c1cc(ccc1c2cn(nn2)c3ccc(cc3)C[NH+]4CCC(CC4)C(=O)[O-])C(C)(C)C |
| Canonical_SMILES | OC(=O)[C@@H]1CC[N@H+](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)/f/h28H |
| 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)/p+1 |
| 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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-3.5577,9.4729,0;-5.2886,9.3534,0;-3.6269,10.4757,0;-5.3578,10.3562,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-3.4731,7.3874,0;-4.3889,8.9168,0;-1.7718,4.1135,0;-4.5273,10.9224,0;-3.0671,5.6511,0;-4.32,7.9192,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.6503,12.7371,0;-5.6455,12.5994,0;-4.7168,13.6659,0;-1.1275,3.3488,0;-4.6479,12.6683,0;-5.0869,7.2751,0;-4.7135,6.3457,0;-3.7114,6.4158,0;0,2.0104,0;2.1086,-1.169,0;.7807,-2.281,0;-3.1088,9.2526,0;-5.7029,9.0735,0;-3.2113,10.7537,0;-5.8077,10.5744,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-3.0097,7.5751,0;-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;-3.6158,12.2383,0;-3.6847,13.236,0;-3.1515,12.7716,0;-5.68,13.0982,0;-5.6111,12.1006,0;-6.1443,12.5649,0;-4.218,13.7003,0;-5.2156,13.6314,0;-4.7512,14.1647,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0; |
| Duplicates | CHEMBL5190753_m1_p7;CHEMBL5221890_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190753_m1_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190753_m1_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190753_m1_p7.sdf |