| CHEMBL104930_s0_p7 (5123) |
| Formula | C21H28N5O5S2 |
| MW | 494.6 |
| InChIKey | YAKMXJXZAGEXAX-GJDZMPJENA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 63 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 10 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.61 |
| logP | 3.4066 |
| PSA | 172.66 |
| MR | 133.372 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 12.18508 |
| PM7_Total_Energy_ev | -5711.4631 |
| PM7_Electronic_Energy_ev | -52922.04984 |
| PM7_Dipole_Debye | 27.03132 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.365 |
| PM7_LUMO_Energy_ev | -4.905 |
| PM7_COSMO_Area_square_ang | 440.55 |
| PM7_COSMO_Volue_cubic_ang | 564.42 |
| PM7_Electron_Affinity_ev | 4.905 |
| PM7_Ionization_Energy_ev | 11.365 |
| PM7_Energy_Gap_ev | 6.46 |
| PM7_Global_Hardness_ev | 3.23 |
| PM7_Global_Softness_ev | 0.30959752321981426 |
| PM7_Chemical_Potential_ev | -8.135 |
| PM7_Electronigativity_ev | 8.135 |
| PM7_Back_Donation_Energy_ev | -0.8075 |
| PM7_Electrophilicity_ev | 10.244307275541797 |
| OPENEYE_Name | [amino-[3-[(2~{R})-2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxo-propyl]phenyl]methylene]ammonium |
| SMILES | c1ccc(cc1)S(=O)(=O)NC(C(=O)N2CCN(CC2)S(=O)(=O)C)Cc3cccc(c3)C(=[NH2+])N |
| Canonical_SMILES | O=C([C@H](NS(=O)(=O)c1ccccc1)Cc1cccc(c1)C(=[NH2])N)N1CCN(CC1)S(=O)(=O)C |
| InChI | 1/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23)/p+1/fC21H28N5O5S2/h22-23H2/q+1 |
| InChI_3D | 1S/C21H28N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15,22-23H2,1H3/t19-/m1/s1 |
| AuxInfo | 1/1/N:19,1,2,3,4,6,5,7,8,15,16,17,18,9,20,11,10,12,21,13,14,22,25,26,23,24,27,30,31,28,29,33,32/E:(3,4)(8,9)(10,11)(12,13)(22,23)(28,29)(30,31)/F:m/E:m/CRV:32.6,33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s10;;;;s15;s16;;s11;s14s20;d13;s14s15s16;s17s18;s13;s21;d14;;;;;s12s26d28d29;s19s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;s25;s26;s22;/rC:-2.777,-2.8636,0;-2.2795,-3.7311,0;-2.2795,-1.9961,0;5.2094,-3.0028,0;5.2065,-4.0028,0;4.3389,-2.5002,0;-1.2743,-3.7311,0;-1.2743,-1.9961,0;3.4714,-4.0027,0;4.3419,-4.5053,0;3.4655,-2.9976,0;-.7666,-2.8636,0;4.3434,-5.5053,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;2.5994,-2.4976,0;1.7334,-1.9976,0;5.2101,-6.0041,0;.8674,-.4976,0;.8674,1.5126,0;3.4781,-6.0066,0;1.2334,-2.8636,0;.0014,-1.9976,0;.2334,-3.8636,0;.2334,-1.8636,0;1.8674,2.5126,0;-.1326,2.5126,0;.2334,-2.8636,0;.8674,2.5126,0;-3.277,-2.8636,0;-2.5301,-4.1638,0;-2.5301,-1.5635,0;5.6428,-2.7534,0;5.6395,-4.2528,0;4.3404,-2.0002,0;-1.0256,-4.1649,0;-1.0256,-1.5624,0;3.0391,-4.254,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;2.8494,-2.0646,0;2.3494,-2.9306,0;1.9834,-1.5646,0;5.2109,-6.5041,0;3.0447,-5.7572,0;3.4788,-6.5066,0;1.4834,-3.2966,0;5.6428,-5.7534,0; |
| Duplicates | CHEMBL104930_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p7.sdf |