| CHEMBL5186291_m2_p0_t0 (2528130) |
| Formula | C22H21N5O3 |
| MW | 403.44 |
| InChIKey | KFHDYDKIHUKWRT-HPRFPMAVNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 5 |
| Number_Bonds | 55 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 3 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.11 |
| logP | 2.2312 |
| PSA | 95.06 |
| MR | 122.784 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 34.48338 |
| PM7_Total_Energy_ev | -4799.30488 |
| PM7_Electronic_Energy_ev | -41944.65486 |
| PM7_Dipole_Debye | 4.99465 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.619 |
| PM7_LUMO_Energy_ev | -1.703 |
| PM7_COSMO_Area_square_ang | 384.71 |
| PM7_COSMO_Volue_cubic_ang | 467.17 |
| PM7_Electron_Affinity_ev | 1.703 |
| PM7_Ionization_Energy_ev | 8.619 |
| PM7_Energy_Gap_ev | 6.916 |
| PM7_Global_Hardness_ev | 3.458 |
| PM7_Global_Softness_ev | 0.2891844997108155 |
| PM7_Chemical_Potential_ev | -5.161 |
| PM7_Electronigativity_ev | 5.161 |
| PM7_Back_Donation_Energy_ev | -0.8645 |
| PM7_Electrophilicity_ev | 3.8513477443609023 |
| OPENEYE_Name | ~{N}-(1-methylazetidin-3-yl)-2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-acetamide |
| SMILES | c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4CN(C4)C)c5ccccc5N3)C(=O)N2 |
| Canonical_SMILES | CN1CC(C1)NC(=O)CO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2 |
| InChI | 1/C22H21N5O3/c1-27-10-13(11-27)23-18(28)12-30-26-20-15-7-3-5-9-17(15)24-21(20)19-14-6-2-4-8-16(14)25-22(19)29/h2-9,13,24H,10-12H2,1H3,(H,23,28)(H,25,29)/f/h23,25H |
| InChI_3D | 1S/C22H21N5O3/c1-27-10-13(11-27)23-18(28)12-30-26-20-15-7-3-5-9-17(15)24-21(20)19-14-6-2-4-8-16(14)25-22(19)29/h2-9,13,24H,10-12H2,1H3,(H,23,28)(H,25,29)/b21-19-,26-20+ |
| AuxInfo | 1/1/N:21,1,2,3,4,5,6,7,8,18,19,22,20,9,10,11,12,17,13,14,15,16,27,24,25,23,26,29,28,30/E:(10,11)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18s19;;s17;w14;s12s15;s11s16;s18s19s21;s17s20;d16;d17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s24;s25;s27;/rC:;3.5405,-4.5438,0;0,1.0058,0;4.497,-4.2329,0;.868,-.4978,0;2.7988,-3.8721,0;.868,1.5138,0;4.7119,-3.2504,0;1.736,-.0012,0;3.0028,-2.8931,0;1.736,1.0058,0;3.9606,-2.5819,0;2.6938,-.3125,0;2.4108,-2.0784,0;3.0028,-1.2636,0;3.2858,.5023,0;-1.0892,-2.9446,0;-3.589,-3.8108,0;-2.5892,-2.8108,0;-2.5891,-3.8107,0;-4.2962,-2.1038,0;-.0892,-2.9446,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-3.5891,-2.8109,0;-1.5891,-3.8107,0;4.2858,.5024,0;-1.5892,-2.0786,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;-.4337,1.2545,0;4.8676,-4.5686,0;.8677,-.9978,0;2.3233,-4.0268,0;.868,2.0138,0;5.1875,-3.0959,0;-3.589,-4.3108,0;-4.089,-3.8108,0;-2.5892,-2.3108,0;-2.0892,-2.8108,0;-2.5891,-4.3107,0;-4.6498,-2.4574,0;-3.9427,-1.7502,0;-4.6498,-1.7503,0;-.0892,-2.4446,0;-.0891,-3.4446,0;4.365,-1.281,0;2.8483,1.7924,0;-1.3391,-4.2437,0; |
| Duplicates | CHEMBL5186291_m2_p0_t0;CHEMBL5221801_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t0.sdf |