| DB03744 (4030) |
| Formula | C22H20ClN3O4 |
| MW | 425.87 |
| InChIKey | RONLONYAIBUEKT-HIVOMVAKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 4 |
| Number_Bonds | 53 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 7 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.5 |
| logP | 3.0342 |
| PSA | 102.5 |
| MR | 116.303 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -82.97924 |
| PM7_Total_Energy_ev | -4978.1621 |
| PM7_Electronic_Energy_ev | -40096.9606 |
| PM7_Dipole_Debye | 3.17716 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.057 |
| PM7_LUMO_Energy_ev | -1.048 |
| PM7_COSMO_Area_square_ang | 428.49 |
| PM7_COSMO_Volue_cubic_ang | 490.22 |
| PM7_Electron_Affinity_ev | 1.048 |
| PM7_Ionization_Energy_ev | 9.057 |
| PM7_Energy_Gap_ev | 8.009 |
| PM7_Global_Hardness_ev | 4.0045 |
| PM7_Global_Softness_ev | 0.24971906605069297 |
| PM7_Chemical_Potential_ev | -5.0525 |
| PM7_Electronigativity_ev | 5.0525 |
| PM7_Back_Donation_Energy_ev | -1.001125 |
| PM7_Electrophilicity_ev | 3.18738372455987 |
| OPENEYE_Name | 1-[(2~{S})-2-[(5-chloro-1~{H}-indole-2-carbonyl)amino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid |
| SMILES | c1ccc(cc1)CC(C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl |
| Canonical_SMILES | OC(=O)[C@@H]1CN(C1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1 |
| InChI | 1/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/f/h25,29H |
| InChI_3D | 1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,7,6,21,8,9,18,19,11,10,20,13,12,14,22,15,17,16,30,23,25,24,26,28,27,29/E:(2,3)(4,5)(11,12)(29,30)/F:1,2,3,4,5,7,6,21,8,9,18,19,11,10,20,13,12,14,22,15,17,16,30,23,25,24,26,28,29,27/E:(2,3)(4,5)(11,12)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d10;s7d8;d9;s14;;;;;s16s18s19;s11;s17s21;s12s14;s17s18s19;s15s22;d15;d16;d17;s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s22;s23;s25;s29;/rC:5.786,-3.3919,0;6.6535,-2.8944,0;4.9185,-2.8945,0;6.6534,-1.8892,0;4.9184,-1.8893,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;5.7859,-1.3815,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;8.8422,3.3169,0;5.7857,2.3685,0;6.9104,3.8344,0;7.6175,2.6098,0;7.8763,3.5756,0;5.7858,.3685,0;5.7857,1.3685,0;2.6938,1.3169,0;6.6517,2.8685,0;4.7857,1.3684,0;4.7859,-.3636,0;9.5493,4.024,0;4.9196,2.8684,0;9.1011,2.351,0;-.8653,-.5013,0;5.7861,-3.8919,0;7.0862,-3.145,0;4.4859,-3.1451,0;7.0872,-1.6404,0;4.4847,-1.6406,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.0398,4.3173,0;6.4275,3.9638,0;7.4882,2.1268,0;8.1005,2.4804,0;8.0057,4.0586,0;6.2858,.3685,0;5.2858,.3684,0;6.2857,1.3685,0;2.8483,1.7924,0;4.5357,1.8014,0;9.5841,2.2216,0; |
| Duplicates | DB03744 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03744.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03744.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03744.sdf |