| DB06908 (6234) |
| Formula | C24H23ClN2O4 |
| MW | 438.91 |
| InChIKey | PAWOPJKHTZCKMT-LBOYIXSDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.6 |
| logP | 5.3386 |
| PSA | 77.49 |
| MR | 120.211 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -82.06398 |
| PM7_Total_Energy_ev | -5077.62992 |
| PM7_Electronic_Energy_ev | -42815.9884 |
| PM7_Dipole_Debye | 6.95758 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.245 |
| PM7_LUMO_Energy_ev | -0.964 |
| PM7_COSMO_Area_square_ang | 439.65 |
| PM7_COSMO_Volue_cubic_ang | 519.37 |
| PM7_Electron_Affinity_ev | 0.964 |
| PM7_Ionization_Energy_ev | 8.245 |
| PM7_Energy_Gap_ev | 7.281 |
| PM7_Global_Hardness_ev | 3.6405 |
| PM7_Global_Softness_ev | 0.2746875429199286 |
| PM7_Chemical_Potential_ev | -4.6045 |
| PM7_Electronigativity_ev | 4.6045 |
| PM7_Back_Donation_Energy_ev | -0.910125 |
| PM7_Electrophilicity_ev | 2.911883017442659 |
| OPENEYE_Name | (2~{S})-3-[1-[[2-(2-chlorophenyl)-5-methyl-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxy-propanoic acid |
| SMILES | c1ccc(c(c1)c2nc(c(o2)C)Cn3ccc4c3ccc(c4)CC(C(=O)O)OCC)Cl |
| Canonical_SMILES | CCO[C@H](C(=O)O)Cc1ccc2c(c1)ccn2Cc1nc(oc1C)c1ccccc1Cl |
| InChI | 1/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/f/h28H |
| InChI_3D | 1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1 |
| AuxInfo | 1/1/N:20,19,23,1,2,3,6,4,5,7,9,8,21,22,16,12,10,11,14,15,13,24,17,18,31,25,26,27,29,30,28/E:(28,29)/F:20,19,23,1,2,3,6,4,5,7,9,8,21,22,16,12,10,11,14,15,13,24,17,18,31,25,26,29,27,30,28/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d7;s7s8;d3;s4d8;s5d10;d6s11;;d15;s11;;s16;;s12;s15;s20;s18s21;s15d17;s9s13s22;d18;s16s17;s18;s23s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;/rC:5.7747,6.7064,0;6.6907,6.305,0;4.9657,6.1186,0;0,1.0058,0;.868,1.5138,0;6.7987,5.3056,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;5.0737,5.1192,0;;1.736,1.0058,0;5.9908,4.7076,0;3.3118,3.219,0;2.7251,4.0288,0;4.2647,4.5314,0;-2.5959,-1.5038,0;1.7251,4.0271,0;-3.2344,1.5934,0;-.8653,-.5013,0;3.0028,2.268,0;-2.7331,.7281,0;-1.7306,-1.0025,0;4.2638,3.5297,0;2.6938,1.3169,0;-3.4627,-1.005,0;3.3091,4.8408,0;-2.5945,-2.5038,0;-2.2319,-.1372,0;6.0983,3.7134,0;5.721,7.2035,0;7.0939,6.6007,0;4.5086,6.3212,0;-.4337,1.2545,0;.868,2.0138,0;7.2567,5.105,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;1.7259,3.5271,0;1.7242,4.5271,0;1.2251,4.0262,0;-2.8017,1.844,0;-3.485,2.0261,0;-3.667,1.3428,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,2.1135,0;2.5273,2.4225,0;-2.3005,.9787,0;-3.1658,.4775,0;-1.48,-1.4352,0;-3.0271,-2.7544,0; |
| Duplicates | DB06908 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06908.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06908.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06908.sdf |