| CHEMBL104086_s0_p0 (4220) |
| Formula | C26H29N5O4 |
| MW | 475.55 |
| InChIKey | GZRHUKXTLLQXOS-BDFBVGOUNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 3 |
| Number_Bonds | 66 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 9 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.96 |
| logP | 2.2805 |
| PSA | 137.61 |
| MR | 134.991 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -43.59364 |
| PM7_Total_Energy_ev | -5695.61342 |
| PM7_Electronic_Energy_ev | -53763.01211 |
| PM7_Dipole_Debye | 5.78855 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.752 |
| PM7_LUMO_Energy_ev | -0.715 |
| PM7_COSMO_Area_square_ang | 464.1 |
| PM7_COSMO_Volue_cubic_ang | 591.52 |
| PM7_Electron_Affinity_ev | 0.715 |
| PM7_Ionization_Energy_ev | 8.752 |
| PM7_Energy_Gap_ev | 8.037 |
| PM7_Global_Hardness_ev | 4.0185 |
| PM7_Global_Softness_ev | 0.24884907303720294 |
| PM7_Chemical_Potential_ev | -4.7335 |
| PM7_Electronigativity_ev | 4.7335 |
| PM7_Back_Donation_Energy_ev | -1.004625 |
| PM7_Electrophilicity_ev | 2.787858933681722 |
| OPENEYE_Name | methyl (2~{S})-2-[[2-[[(2~{S})-1-carbamimidoylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate |
| SMILES | C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C2CCCN2C(=N)N)c3ccccc3 |
| Canonical_SMILES | COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=N)N |
| InChI | 1/C26H29N5O4/c1-35-25(34)21(30-23(32)17-29-24(33)22-8-5-15-31(22)26(27)28)16-20-13-11-19(12-14-20)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-14,21-22H,5,8,15-17H2,1H3,(H3,27,28)(H,29,33)(H,30,32)/f/h27,29-30H,28H2 |
| InChI_3D | 1S/C26H29N5O4/c1-35-25(34)21(30-23(32)17-29-24(33)22-8-5-15-31(22)26(27)28)16-20-13-11-19(12-14-20)10-9-18-6-3-2-4-7-18/h2-4,6-7,11-14,21-22H,5,8,15-17H2,1H3,(H3,27,28)(H,29,33)(H,30,32)/t21-,22-/m0/s1 |
| AuxInfo | 1/1/N:23,3,4,5,19,6,7,20,1,2,8,9,10,11,21,24,25,12,13,14,26,22,16,15,17,18,27,29,30,31,28,33,32,34,35/E:(3,4)(6,7)(11,12)(13,14)(27,28)/F:m/E:(3,4)(6,7)(11,12)(13,14)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;s19;s19;s15s20;;s14;s16;s17s24;w18;s18s21s22;s18;s15s25;s16s26;d15;d16;d17;s17s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s29;s29;s30;s31;/rC:11.3414,-5.4313,0;10.4286,-5.023,0;14.0894,-6.6606,0;13.9895,-5.6655,0;13.281,-7.2493,0;13.0719,-5.2551,0;12.3635,-6.8389,0;9.4158,-3.6197,0;8.7074,-5.2034,0;8.4982,-3.2092,0;7.7898,-4.793,0;12.2542,-5.8397,0;9.5157,-4.6147,0;7.6805,-3.7938,0;2.9108,.2372,0;4.8392,-1.5741,0;5.4465,-3.89,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.0435,-4.9056,0;6.7677,-3.3855,0;3.9264,-1.1658,0;5.8549,-2.9771,0;1.3645,3.0439,0;.5008,1.5426,0;-.3675,3.0413,0;3.0136,-.7575,0;4.942,-2.5688,0;3.7208,.8236,0;5.6493,-.9877,0;6.0329,-4.7,0;4.4518,-3.9928,0;14.5458,-6.8647,0;14.3949,-5.3729,0;13.3332,-7.7466,0;13.022,-4.7576,0;11.9593,-7.1332,0;9.8212,-3.3271,0;8.7595,-5.7007,0;8.4483,-2.7117,0;7.3856,-5.0874,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.4999,-5.1098,0;3.5871,-4.7015,0;3.8394,-5.362,0;6.9719,-2.9291,0;6.5635,-3.8419,0;4.1306,-.7094,0;3.7222,-1.6222,0;6.059,-2.5207,0;1.3638,3.5439,0;-.8001,2.7906,0;-.3683,3.5413,0;2.6085,-1.0507,0;4.537,-2.862,0; |
| Duplicates | CHEMBL104086_s0_p0;CHEMBL320692_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104086_s0_p0.sdf |