| CHEMBL5195070_m2_p0_t0 (2537737) |
| Formula | C23H22ClN5O3 |
| MW | 451.91 |
| InChIKey | DGUWNTHQJPVGBY-HXTKINSTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 5 |
| Number_Bonds | 58 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.8 |
| logP | 2.7754 |
| PSA | 86.27 |
| MR | 136.61 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 8.532 |
| PM7_Total_Energy_ev | -5203.42605 |
| PM7_Electronic_Energy_ev | -45624.72236 |
| PM7_Dipole_Debye | 4.2215 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.444 |
| PM7_LUMO_Energy_ev | -1.393 |
| PM7_COSMO_Area_square_ang | 421.66 |
| PM7_COSMO_Volue_cubic_ang | 511.82 |
| PM7_Electron_Affinity_ev | 1.393 |
| PM7_Ionization_Energy_ev | 8.444 |
| PM7_Energy_Gap_ev | 7.051 |
| PM7_Global_Hardness_ev | 3.5255 |
| PM7_Global_Softness_ev | 0.28364770954474544 |
| PM7_Chemical_Potential_ev | -4.9185 |
| PM7_Electronigativity_ev | 4.9185 |
| PM7_Back_Donation_Energy_ev | -0.881375 |
| PM7_Electrophilicity_ev | 3.4309519571691958 |
| OPENEYE_Name | (3~{Z})-5-chloro-3-[(3~{E})-3-[2-(4-methylpiperazin-1-yl)-2-oxo-ethoxy]iminoindolin-2-ylidene]indolin-2-one |
| SMILES | c1ccc2c(c1)C(=NOCC(=O)N3CCN(CC3)C)C(=C4c5cc(ccc5NC4=O)Cl)N2 |
| Canonical_SMILES | CN1CCN(CC1)C(=O)CO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cc(Cl)cc2 |
| InChI | 1/C23H22ClN5O3/c1-28-8-10-29(11-9-28)19(30)13-32-27-21-15-4-2-3-5-17(15)25-22(21)20-16-12-14(24)6-7-18(16)26-23(20)31/h2-7,12,25H,8-11,13H2,1H3,(H,26,31)/f/h26H |
| InChI_3D | 1S/C23H22ClN5O3/c1-28-8-10-29(11-9-28)19(30)13-32-27-21-15-4-2-3-5-17(15)25-22(21)20-16-12-14(24)6-7-18(16)26-23(20)31/h2-7,12,25H,8-11,13H2,1H3,(H,26,31)/b22-20-,27-21+ |
| AuxInfo | 1/1/N:22,1,2,3,4,6,5,20,21,18,19,7,23,12,8,9,10,11,17,13,14,15,16,32,25,26,24,28,27,30,29,31/E:(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;;;;s18;s19;;s17;w14;s10s15;s11s16;s17s18s19;s20s21s22;d16;d17;s23s24;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.9515,-3.9088,0;1.3048,-4.4413,0;2.594,-5.6021,0;.6322,-5.1882,0;1.9214,-6.349,0;.2681,-6.8889,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;2.2824,-4.6519,0;.9372,-6.1457,0;4.569,-1.2635,0;3.9297,-4.1168,0;2.3336,-2.0067,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;1.493,-3.978,0;.8811,-4.1759,0;2.9022,-5.9959,0;3.035,-5.3666,0;.3252,-4.7936,0;.1899,-5.4212,0;1.7359,-6.8133,0;2.3459,-6.6132,0;.6396,-7.2234,0;-.1035,-6.5543,0;-.0665,-7.2604,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.8483,1.7924,0;6.24,-.2948,0; |
| Duplicates | CHEMBL5195070_m2_p0_t0;CHEMBL5222320_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t0.sdf |