| CHEMBL105532_s0_p0 (5737) |
| Formula | C23H24N4O2 |
| MW | 388.47 |
| InChIKey | FJEAIYBDDQAFGU-LFZUAUGJNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 55 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.47 |
| logP | 4.9662 |
| PSA | 112.09 |
| MR | 115.73 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 3.27995 |
| PM7_Total_Energy_ev | -4483.91261 |
| PM7_Electronic_Energy_ev | -36617.20015 |
| PM7_Dipole_Debye | 5.79594 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.725 |
| PM7_LUMO_Energy_ev | -0.601 |
| PM7_COSMO_Area_square_ang | 426.23 |
| PM7_COSMO_Volue_cubic_ang | 483.51 |
| PM7_Electron_Affinity_ev | 0.601 |
| PM7_Ionization_Energy_ev | 8.725 |
| PM7_Energy_Gap_ev | 8.124 |
| PM7_Global_Hardness_ev | 4.062 |
| PM7_Global_Softness_ev | 0.24618414574101427 |
| PM7_Chemical_Potential_ev | -4.663 |
| PM7_Electronigativity_ev | 4.663 |
| PM7_Back_Donation_Energy_ev | -1.0155 |
| PM7_Electrophilicity_ev | 2.6764609798129 |
| OPENEYE_Name | (2~{S})-2-[3-(3-carbamimidoylphenyl)phenyl]-5-(4-pyridylamino)pentanoic acid |
| SMILES | c1cc(cc(c1)C(=N)N)c2cccc(c2)C(C(=O)O)CCCNc3ccncc3 |
| Canonical_SMILES | OC(=O)[C@H](c1cccc(c1)c1cccc(c1)C(=N)N)CCCNc1ccncc1 |
| InChI | 1/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/f/h24,27-28H,25H2 |
| InChI_3D | 1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1 |
| AuxInfo | 1/1/N:2,1,20,4,3,6,5,21,7,8,22,11,12,10,9,14,13,16,15,17,23,18,19,25,26,24,27,28,29/E:(9,10)(12,13)(24,25)(28,29)/F:2,1,20,4,3,6,5,21,7,8,22,11,12,10,9,14,13,16,15,17,23,18,19,25,26,24,27,29,28/E:(9,10)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;d7;s8;s3d9;s4d10s13;d5s9;d6s10;s7d8;s15;;;s20;s20;s16s19s21;s11d12;w18;s18;s17s22;d19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s25;s26;s26;s27;s29;/rC:-8.3494,-1.474,0;-4.3443,.2595,0;-7.3494,-1.4711,0;-5.3443,.2566,0;-8.852,-.6035,0;-3.8417,-.611,0;-.8675,.4975,0;.8675,.4975,0;-7.3494,.264,0;-5.3442,-1.4785,0;-.8675,1.5027,0;.8675,1.5027,0;-6.8468,-.6065,0;-5.8468,-.608,0;-8.3546,.2699,0;-4.3391,-1.4845,0;;-8.8546,1.1359,0;-2.9641,-3.866,0;-1.7321,-2,0;-2.5981,-2.5,0;-.866,-1.5,0;-3.4641,-3,0;0,2.0104,0;-8.3546,2.002,0;-9.8546,1.1359,0;0,-1,0;-3.4641,-4.7321,0;-1.9641,-3.866,0;-8.5988,-1.9074,0;-4.0949,.6929,0;-7.0994,-1.9042,0;-5.5943,.6896,0;-9.352,-.605,0;-3.3417,-.6095,0;-1.3001,.2469,0;1.3001,.2469,0;-7.0982,.6963,0;-5.5955,-1.9108,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-3.8971,-3.25,0;-8.6046,2.435,0;-10.1046,.7029,0;-10.1046,1.569,0;.433,-1.25,0;-1.7141,-4.299,0; |
| Duplicates | CHEMBL105532_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105532_s0_p0.sdf |