| CHEMBL111250_s0_p0 (12233) |
| Formula | C21H22N4O4 |
| MW | 394.43 |
| InChIKey | OSMZQODSQZAXHL-DGPLEMOQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 3 |
| Number_Bonds | 53 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 8 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.67 |
| logP | 2.7975 |
| PSA | 136.58 |
| MR | 111.49 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -63.50173 |
| PM7_Total_Energy_ev | -4800.95433 |
| PM7_Electronic_Energy_ev | -38250.08094 |
| PM7_Dipole_Debye | 3.45127 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.156 |
| PM7_LUMO_Energy_ev | -0.88 |
| PM7_COSMO_Area_square_ang | 412.45 |
| PM7_COSMO_Volue_cubic_ang | 477.04 |
| PM7_Electron_Affinity_ev | 0.88 |
| PM7_Ionization_Energy_ev | 9.156 |
| PM7_Energy_Gap_ev | 8.276 |
| PM7_Global_Hardness_ev | 4.138 |
| PM7_Global_Softness_ev | 0.2416626389560174 |
| PM7_Chemical_Potential_ev | -5.018 |
| PM7_Electronigativity_ev | 5.018 |
| PM7_Back_Donation_Energy_ev | -1.0345 |
| PM7_Electrophilicity_ev | 3.04257177380377 |
| OPENEYE_Name | (2~{S},3~{R})-3-(3-guanidinopropyl)-4-oxo-1-(4-phenylbenzoyl)azetidine-2-carboxylic acid |
| SMILES | c1ccc(cc1)c2ccc(cc2)C(=O)N3C(=O)C(C3C(=O)O)CCCNC(=N)N |
| Canonical_SMILES | O=C(N1C(=O)[C@@H]([C@H]1C(=O)O)CCCNC(=N)N)c1ccc(cc1)c1ccccc1 |
| InChI | 1/C21H22N4O4/c22-21(23)24-12-4-7-16-17(20(28)29)25(19(16)27)18(26)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2,(H,28,29)(H4,22,23,24)/f/h22,24,28H,23H2 |
| InChI_3D | 1S/C21H22N4O4/c22-21(23)24-12-4-7-16-17(20(28)29)25(19(16)27)18(26)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2,(H,28,29)(H4,22,23,24)/t16-,17+/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,20,4,5,19,6,7,8,9,21,10,11,12,17,18,14,13,15,16,22,24,25,23,27,26,28,29/E:(2,3)(5,6)(8,9)(10,11)(22,23)(28,29)/F:1,2,3,20,4,5,19,6,7,8,9,21,10,11,12,17,18,14,13,15,16,22,24,25,23,27,26,29,28/E:(2,3)(5,6)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12;;;s13;s15s17;s17;s19;s20;w16;s13s14s18;s16;s16s21;d13;d14;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s29;/rC:.1871,7.5218,0;-.5257,6.8204,0;1.1525,7.2609,0;-.2705,5.8481,0;1.4077,6.2886,0;.2386,3.9086,0;1.9168,4.3491,0;.4938,2.9363,0;2.172,3.3768,0;.6975,5.5773,0;.9514,4.6101,0;1.4618,2.6655,0;.0051,.9999,0;1.7157,1.6983,0;.9948,-1.0051,0;-4.5044,-.8431,0;;.9999,-.0051,0;-1,.0051,0;-2,.0102,0;-3,.0153,0;-5.5043,-.838,0;1.005,.9948,0;-4.0088,-1.7116,0;-3.9999,.0204,0;-.6984,1.7106,0;2.6803,1.4345,0;1.8583,-1.5095,0;.1262,-1.5007,0;.0601,8.0054,0;-1.0078,6.9529,0;1.5073,7.6131,0;-.6269,5.4974,0;1.8904,6.1581,0;-.2435,4.0412,0;2.2716,4.7014,0;.1375,2.5856,0;2.6547,3.2464,0;-.0026,-.5,0;1.4999,-.0077,0;-1.0025,-.4949,0;-.9974,.5051,0;-2.0025,-.4898,0;-1.9974,.5102,0;-3.0025,-.4847,0;-2.9974,.5153,0;-5.7521,-.4037,0;-4.261,-2.1434,0;-3.5088,-1.7142,0;-4.2477,.4547,0;.1237,-2.0007,0; |
| Duplicates | CHEMBL111250_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111250_s0_p0.sdf |