| CHEMBL5189040_m1_p7 (2531071) |
| Formula | C23H26N4O2 |
| MW | 390.48 |
| InChIKey | AOGIUOYNAJMPOK-HXTKINSTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 4 |
| Number_Bonds | 59 |
| 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 | 1.56 |
| logP | 3.9003 |
| PSA | 72.45 |
| MR | 117.691 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 75.76509 |
| PM7_Total_Energy_ev | -4507.45919 |
| PM7_Electronic_Energy_ev | -35931.40737 |
| PM7_Dipole_Debye | 18.12365 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.247 |
| PM7_LUMO_Energy_ev | -1.579 |
| PM7_COSMO_Area_square_ang | 426.98 |
| PM7_COSMO_Volue_cubic_ang | 481.86 |
| PM7_Electron_Affinity_ev | 1.579 |
| PM7_Ionization_Energy_ev | 8.247 |
| PM7_Energy_Gap_ev | 6.668 |
| PM7_Global_Hardness_ev | 3.334 |
| PM7_Global_Softness_ev | 0.29994001199760045 |
| PM7_Chemical_Potential_ev | -4.913 |
| PM7_Electronigativity_ev | 4.913 |
| PM7_Back_Donation_Energy_ev | -0.8335 |
| PM7_Electrophilicity_ev | 3.6199113677264547 |
| OPENEYE_Name | 1-[[4-[1-(4-~{tert}-butylphenyl)triazol-4-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate |
| SMILES | c1cc(ccc1c2cn(nn2)c3ccc(cc3)C(C)(C)C)C[NH+]4CC(C4)C(=O)[O-] |
| Canonical_SMILES | OC(=O)[C@@H]1C[N@@H+](C1)Cc1ccc(cc1)c1nnn(c1)c1ccc(cc1)C(C)(C)C |
| InChI | 1/C23H26N4O2/c1-23(2,3)19-8-10-20(11-9-19)27-15-21(24-25-27)17-6-4-16(5-7-17)12-26-13-18(14-26)22(28)29/h4-11,15,18H,12-14H2,1-3H3,(H,28,29)/f/h26H |
| InChI_3D | 1S/C23H26N4O2/c1-23(2,3)19-8-10-20(11-9-19)27-15-21(24-25-27)17-6-4-16(5-7-17)12-26-13-18(14-26)22(28)29/h4-11,15,18H,12-14H2,1-3H3,(H,28,29)/p+1 |
| AuxInfo | 1/1/N:19,20,21,3,4,1,2,5,6,7,8,22,16,17,9,11,10,18,12,13,14,15,23,24,25,27,26,28,29/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(28,29)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;;;;s11;s12s19s20s21;s14;d24;s9s13s25;s16s17s22;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.2823,-1.76,0;-1.4662,-3.3849,0;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-5.0713,-6.6352,0;-3.8937,-5.0188,0;-3.6743,-6.4158,0;-4.4825,-5.827,0;1.8,5.3527,0;-.2,5.3497,0;.7985,6.3512,0;-2.055,-4.1932,0;.8,5.3512,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-3.0855,-5.6076,0;-4.6658,-7.5493,0;-6.0657,-6.5294,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;-4.2978,-4.7244,0;-3.5992,-4.6147,0;-3.2702,-6.7102,0;-3.9687,-6.8199,0;-4.8866,-5.5326,0;1.7993,5.8527,0;1.8008,4.8527,0;2.3,5.3535,0;-.2007,5.8497,0;-.1992,4.8497,0;-.7,5.3489,0;1.2985,6.352,0;.2985,6.3504,0;.7977,6.8512,0;-1.6509,-4.4876,0;-2.4591,-3.8988,0;-2.6814,-5.902,0; |
| Duplicates | CHEMBL5189040_m1_p7;CHEMBL5222050_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189040_m1_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189040_m1_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189040_m1_p7.sdf |