CompChem-Database: details for selected entry

DB02629 (2909)

FormulaC38H38F2N2O8
MW688.73
InChIKeyLYHLPPXMBKMSSZ-HCXDKFGHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms88
Number_Heavy_Atoms50
Number_Rings6
Number_Bonds93
Rotat_Bonds19
Unbranched_Chain2
Chiral_Centers8
ONatoms10
HB_Donor6
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP3.7
logP3.488
PSA157.58
MR176.187
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-339.23295
PM7_Total_Energy_ev-8845.44546
PM7_Electronic_Energy_ev-107546.66426
PM7_Dipole_Debye9.00443
PM7_Point_GroupC2
PM7_HOMO_Energy_ev-9.677
PM7_LUMO_Energy_ev-0.513
PM7_COSMO_Area_square_ang505.19
PM7_COSMO_Volue_cubic_ang808.86
PM7_Electron_Affinity_ev0.513
PM7_Ionization_Energy_ev9.677
PM7_Energy_Gap_ev9.164
PM7_Global_Hardness_ev4.582
PM7_Global_Softness_ev0.21824530772588388
PM7_Chemical_Potential_ev-5.095
PM7_Electronigativity_ev5.095
PM7_Back_Donation_Energy_ev-1.1455
PM7_Electrophilicity_ev2.8327176996944567
OPENEYE_Name(2~{R},3~{R},4~{R},5~{R})-2,5-bis[(2-fluorophenyl)methoxy]-3,4-dihydroxy-~{N},~{N}'-bis[(1~{S},2~{R})-2-hydroxyindan-1-yl]hexanediamide
SMILESc1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5ccccc5F)O)O)OCc6ccccc6F)O
Canonical_SMILESO=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1F)O)O)OCc1ccccc1F)N[C@@H]1[C@H](O)Cc2c1cccc2
InChI1/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/f/h41-42H
InChI_3D1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
AuxInfo1/1/N:1,2,5,6,3,4,7,8,9,10,13,14,11,12,15,16,27,28,33,34,17,18,21,22,19,20,23,24,31,32,29,30,37,38,35,36,25,26,49,50,39,40,43,44,45,46,41,42,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)/gE:(1,2)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10;d11s17;d12s18;d13;d14;d15s21;d16s22;;;s17;s18;s19;s20;s27s29;s28s30;s21;s22;s25;s26;s35;s36s37;s25s29;s26s30;d25;d26;s31;s32;s37;s38;s33s35;s34s36;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s43;s44;s45;s46;/rC:;12.7486,-8.8871,0;0,-1.0058,0;12.7486,-7.8813,0;2.0699,-7.1545,0;10.6787,-1.7325,0;2.5648,-8.0235,0;10.1838,-.8636,0;.868,.5079,0;11.8806,-9.395,0;.868,-1.5037,0;11.8806,-7.3834,0;2.57,-6.2885,0;10.1786,-2.5986,0;3.57,-8.0265,0;9.1786,-.8606,0;1.736,0,0;11.0126,-8.8871,0;1.736,-1.0071,0;11.0126,-7.88,0;3.5752,-6.2915,0;9.1734,-2.5956,0;4.0803,-7.1605,0;8.6683,-1.7265,0;4.2093,-3.1935,0;8.5393,-5.6936,0;2.6938,.311,0;10.0548,-9.1981,0;2.6938,-1.3184,0;10.0548,-7.5687,0;3.2858,-.5036,0;9.4628,-8.3835,0;4.0752,-5.4255,0;8.6734,-3.4616,0;5.0753,-3.6935,0;7.6733,-5.1936,0;5.9413,-4.1935,0;6.8073,-4.6935,0;4.2093,-2.1935,0;8.5393,-6.6936,0;3.3432,-3.6934,0;9.4054,-5.1936,0;4.5862,.6675,0;8.1624,-9.5545,0;5.4413,-5.0595,0;7.3073,-3.8275,0;4.5753,-4.5595,0;8.1733,-4.3276,0;5.0803,-7.1635,0;7.6683,-1.7236,0;-.4337,.2487,0;13.1823,-9.1358,0;-.4327,-1.2564,0;13.1813,-7.6307,0;1.5699,-7.153,0;11.1787,-1.734,0;2.3129,-8.4554,0;10.4357,-.4317,0;.868,1.0079,0;11.8806,-9.895,0;.8677,-2.0037,0;11.8809,-6.8834,0;2.3207,-5.8551,0;10.4279,-3.032,0;3.8174,-8.461,0;8.9312,-.4261,0;2.4905,.7678,0;3.1268,.561,0;10.2581,-9.6549,0;9.6218,-9.4481,0;2.4904,-1.7752,0;10.2582,-7.1119,0;3.6574,-.8382,0;9.0912,-8.0489,0;4.5082,-5.6755,0;3.6422,-5.1755,0;8.2404,-3.2115,0;9.1064,-3.7116,0;5.3253,-3.2605,0;7.4233,-5.6266,0;6.1913,-3.7605,0;6.5573,-5.1266,0;4.6423,-1.9435,0;8.1063,-6.9436,0;5.0617,.513,0;7.6868,-9.4001,0;5.6912,-5.4925,0;7.0573,-3.3945,0;
DuplicatesDB02629
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02629.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02629.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02629.sdf