CHEMBL100401_p0 (423) |
Formula | C31H37N3O6 |
MW | 547.65 |
InChIKey | LXAUKCJMLZTEBM-SWQYCRJUNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 77 |
Number_Heavy_Atoms | 40 |
Number_Rings | 4 |
Number_Bonds | 80 |
Rotat_Bonds | 16 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 3.42 |
logP | 4.8581 |
PSA | 100.57 |
MR | 161.72 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -166.02103 |
PM7_Total_Energy_ev | -6636.32584 |
PM7_Electronic_Energy_ev | -67533.34145 |
PM7_Dipole_Debye | 4.66228 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.024 |
PM7_LUMO_Energy_ev | -0.264 |
PM7_COSMO_Area_square_ang | 533.92 |
PM7_COSMO_Volue_cubic_ang | 687.8 |
PM7_Electron_Affinity_ev | 0.264 |
PM7_Ionization_Energy_ev | 8.024 |
PM7_Energy_Gap_ev | 7.76 |
PM7_Global_Hardness_ev | 3.88 |
PM7_Global_Softness_ev | 0.25773195876288657 |
PM7_Chemical_Potential_ev | -4.144 |
PM7_Electronigativity_ev | 4.144 |
PM7_Back_Donation_Energy_ev | -0.97 |
PM7_Electrophilicity_ev | 2.212981443298969 |
OPENEYE_Name | 4-[2-[[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]benzoyl]amino]phenoxy]butanoic acid |
SMILES | c1ccc(c(c1)N2CCN(CC2)CCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)O)OC |
Canonical_SMILES | COc1ccccc1N1CCN(CC1)CCCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O |
InChI | 1/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)/f/h32,35H |
InChI_3D | 1S/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36) |
AuxInfo | 1/1/N:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,36,37,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)(35,36)/F:25,2,1,4,3,27,28,8,7,10,9,26,5,6,11,12,29,23,24,21,22,30,31,13,16,15,14,18,17,20,19,34,33,32,37,36,35,38,39,40/E:(13,14)(15,16)(18,19)(20,21)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s28;s27;s28;s14s21s22;s23s24s29;s15s19;d19;d20;s20;s17s25;s16s31;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s37;/rC:1.7395,-2.9977,0;6.0696,10.5231,0;.8763,-3.5027,0;6.9386,10.0281,0;3.4774,6.0178,0;2.6099,7.5203,0;1.7394,-1.9976,0;5.2036,10.023,0;.0043,-3.0027,0;6.9415,9.0229,0;2.6069,5.5152,0;1.7394,7.0177,0;3.4745,7.0178,0;.8674,-1.4976,0;5.2065,9.0178,0;1.7334,6.0126,0;-.0046,-1.9976,0;6.0755,8.5127,0;4.3405,7.5178,0;9.5485,5.5229,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;8.681,6.0203,0;7.8135,6.5178,0;.8674,3.5126,0;.8674,2.5126,0;6.946,7.0152,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,8.5178,0;5.2065,7.0178,0;9.5514,4.5229,0;10.413,6.0254,0;-.8721,-1.5002,0;.8674,5.5126,0;6.0785,7.5127,0;2.1732,-3.2464,0;6.0681,11.0231,0;.8785,-4.0027,0;7.3705,10.28,0;3.9108,5.7684,0;2.6106,8.0203,0;2.172,-1.747,0;4.7702,10.2723,0;-.4272,-3.2553,0;7.376,8.7755,0;2.6083,5.0152,0;1.3071,7.269,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;8.4323,5.5866,0;8.9297,6.4541,0;7.5648,6.084,0;8.0622,6.9515,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;6.6973,6.5815,0;7.1947,7.449,0;.3674,4.5126,0;1.3674,4.5126,0;3.9075,8.7678,0;10.8468,5.7767,0; |
Duplicates | CHEMBL100401_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100401_p0.sdf |