| CHEMBL109888_s0_p0 (10664) |
| Formula | C20H22N4O5S |
| MW | 430.48 |
| InChIKey | DBMMRUFZHANFAD-VWTLXJSCNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 9 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.04 |
| logP | 3.4268 |
| PSA | 162.03 |
| MR | 114.39 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -108.41483 |
| PM7_Total_Energy_ev | -5150.02473 |
| PM7_Electronic_Energy_ev | -44536.7706 |
| PM7_Dipole_Debye | 9.61525 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.013 |
| PM7_LUMO_Energy_ev | -0.755 |
| PM7_COSMO_Area_square_ang | 387.22 |
| PM7_COSMO_Volue_cubic_ang | 498.4 |
| PM7_Electron_Affinity_ev | 0.755 |
| PM7_Ionization_Energy_ev | 9.013 |
| PM7_Energy_Gap_ev | 8.258 |
| PM7_Global_Hardness_ev | 4.129 |
| PM7_Global_Softness_ev | 0.2421893921046258 |
| PM7_Chemical_Potential_ev | -4.884 |
| PM7_Electronigativity_ev | 4.884 |
| PM7_Back_Donation_Energy_ev | -1.03225 |
| PM7_Electrophilicity_ev | 2.8885270041172197 |
| OPENEYE_Name | (2~{S},3~{R})-3-(3-guanidinopropyl)-4-oxo-1-(4-phenylphenyl)sulfonyl-azetidine-2-carboxylic acid |
| SMILES | c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3C(=O)C(C3C(=O)O)CCCNC(=N)N |
| Canonical_SMILES | OC(=O)[C@@H]1[C@@H](CCCNC(=N)N)C(=O)N1S(=O)(=O)c1ccc(cc1)c1ccccc1 |
| InChI | 1/C20H22N4O5S/c21-20(22)23-12-4-7-16-17(19(26)27)24(18(16)25)30(28,29)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,26,27)(H4,21,22,23)/f/h21,23,26H,22H2 |
| InChI_3D | 1S/C20H22N4O5S/c21-20(22)23-12-4-7-16-17(19(26)27)24(18(16)25)30(28,29)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,26,27)(H4,21,22,23)/t16-,17+/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,19,4,5,18,6,7,8,9,20,10,11,12,16,17,13,14,15,21,23,24,22,25,26,29,27,28,30/E:(2,3)(5,6)(8,9)(10,11)(21,22)(26,27)(28,29)/F:1,2,3,19,4,5,18,6,7,8,9,20,10,11,12,16,17,13,14,15,21,23,24,22,25,29,26,27,28,30/E:(2,3)(5,6)(8,9)(10,11)(28,29)/CRV:30.6/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;;s13;s14s16;s16;s18;s19;w15;s13s17;s15;s15s20;d13;d14;;;s14;s12s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s29;/rC:5.9947,5.9339,0;6.2514,4.9673,0;5.0309,6.2004,0;5.537,4.2602,0;4.3165,5.4933,0;4.1119,2.8496,0;2.8914,4.0826,0;3.3975,2.1424,0;2.177,3.3755,0;4.5659,4.5196,0;3.8552,3.8161,0;2.4264,2.4018,0;.0051,.9999,0;.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;1.8583,-1.5095,0;2.4192,.9876,0;1.0122,2.409,0;.1262,-1.5007,0;1.7157,1.6983,0;6.3501,6.2856,0;6.7339,4.8362,0;4.9046,6.6842,0;5.6654,3.777,0;3.8346,5.6266,0;4.5944,2.7184,0;2.7651,4.5664,0;3.5259,1.6592,0;1.695,3.5088,0;-.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 | CHEMBL109888_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109888_s0_p0.sdf |