| CHEMBL102623 (2766) |
| Formula | C20H23N3O4 |
| MW | 369.42 |
| InChIKey | NMKMDAGQIDMFGP-HPRFPMAVNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 3 |
| Number_Bonds | 52 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.2 |
| logP | 3.4676 |
| PSA | 101.41 |
| MR | 101.317 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -124.24824 |
| PM7_Total_Energy_ev | -4507.23714 |
| PM7_Electronic_Energy_ev | -36084.48565 |
| PM7_Dipole_Debye | 6.02587 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.826 |
| PM7_LUMO_Energy_ev | -1.225 |
| PM7_COSMO_Area_square_ang | 382.99 |
| PM7_COSMO_Volue_cubic_ang | 447.04 |
| PM7_Electron_Affinity_ev | 1.225 |
| PM7_Ionization_Energy_ev | 8.826 |
| PM7_Energy_Gap_ev | 7.601 |
| PM7_Global_Hardness_ev | 3.8005 |
| PM7_Global_Softness_ev | 0.26312327325351925 |
| PM7_Chemical_Potential_ev | -5.0255 |
| PM7_Electronigativity_ev | 5.0255 |
| PM7_Back_Donation_Energy_ev | -0.950125 |
| PM7_Electrophilicity_ev | 3.322674680963031 |
| OPENEYE_Name | 3-methoxy-4-[(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzoic acid |
| SMILES | c1cc(c(cc1C(=O)O)OC)NC(=O)c2cnc3c(n2)C(CC3(C)C)(C)C |
| Canonical_SMILES | COc1cc(ccc1NC(=O)c1cnc2c(n1)C(C)(C)CC2(C)C)C(=O)O |
| InChI | 1/C20H23N3O4/c1-19(2)10-20(3,4)16-15(19)21-9-13(22-16)17(24)23-12-7-6-11(18(25)26)8-14(12)27-5/h6-9H,10H2,1-5H3,(H,23,24)(H,25,26)/f/h23,25H |
| InChI_3D | 1S/C20H23N3O4/c1-19(2)10-20(3,4)16-15(19)21-9-13(22-16)17(24)23-12-7-6-11(18(25)26)8-14(12)27-5/h6-9H,10H2,1-5H3,(H,23,24)(H,25,26) |
| AuxInfo | 1/1/N:16,17,18,19,20,1,2,3,4,13,5,6,8,7,9,10,12,11,14,15,21,22,23,25,24,26,27/E:(1,2)(3,4)(25,26)/F:16,17,18,19,20,1,2,3,4,13,5,6,8,7,9,10,12,11,14,15,21,22,23,25,26,24,27/E:(1,2)(3,4)/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;;s9;s5;s8;;s9s13;s10s13;s14;s14;s15;s15;;s4d9;s8d10;s6s12;d11;d12;s11;s7s20;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s26;/rC:-3.4644,-3.0055,0;-2.599,-2.5043,0;-2.5991,-4.5094,0;;-3.4688,-4.0055,0;-1.7292,-3.0082,0;-1.7249,-4.0134,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.3363,-4.5029,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;-.8612,-5.5147,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-5.2009,-4.0003,0;-1.732,-1.0082,0;-4.3393,-5.5029,0;-.8596,-4.5147,0;-3.897,-2.7548,0;-2.5989,-2.0043,0;-2.6013,-5.0094,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;-1.3612,-5.5139,0;-.3612,-5.5155,0;-.8619,-6.0147,0;-.4306,-2.7564,0;-4.7731,-5.7516,0; |
| Duplicates | CHEMBL102623 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102623.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102623.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102623.sdf |