CompChem-Database: details for selected entry

CHEMBL103891 (4008)

FormulaC42H70N8O7
MW799.06
InChIKeyMIQDPWGPVOXRQZ-CODSRRJINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms57
Number_Rings4
Number_Bonds130
Rotat_Bonds29
Unbranched_Chain5
Chiral_Centers5
ONatoms15
HB_Donor6
HB_Acceptor6
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.25
logP5.9556
PSA206.05
MR226.414
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-297.77359
PM7_Total_Energy_ev-9661.39797
PM7_Electronic_Energy_ev-134939.37635
PM7_Dipole_Debye6.29601
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.876
PM7_LUMO_Energy_ev0.29
PM7_COSMO_Area_square_ang711.18
PM7_COSMO_Volue_cubic_ang1055.45
PM7_Electron_Affinity_ev-0.29
PM7_Ionization_Energy_ev7.876
PM7_Energy_Gap_ev8.166
PM7_Global_Hardness_ev4.083
PM7_Global_Softness_ev0.24491795248591722
PM7_Chemical_Potential_ev-3.793
PM7_Electronigativity_ev3.793
PM7_Back_Donation_Energy_ev-1.02075
PM7_Electrophilicity_ev1.7617987999020328
OPENEYE_Name(2~{S},4~{S},5~{S})-~{N}-[3-[(5-amino-1~{H}-1,2,4-triazol-3-yl)amino]propyl]-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanamide
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCCNc4nc([nH]n4)N)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCCNc1n[nH]c(n1)N)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C42H70N8O7/c1-5-6-18-36(57-37(26-31-16-11-8-12-17-31)40(54)50-23-19-32(20-24-50)56-28-55-4)39(53)46-34(25-30-14-9-7-10-15-30)35(51)27-33(29(2)3)38(52)44-21-13-22-45-42-47-41(43)48-49-42/h8,11-12,16-17,29-30,32-37,51H,5-7,9-10,13-15,18-28H2,1-4H3,(H,44,52)(H,46,53)(H4,43,45,47,48,49)/f/h44-46,48H,43H2
InChI_3D1S/C42H70N8O7/c1-5-6-18-36(57-37(26-31-16-11-8-12-17-31)40(54)50-23-19-32(20-24-50)56-28-55-4)39(53)46-34(25-30-14-9-7-10-15-30)35(51)27-33(29(2)3)38(52)44-21-13-22-45-42-47-41(43)48-49-42/h8,11-12,16-17,29-30,32-37,51H,5-7,9-10,13-15,18-28H2,1-4H3,(H,44,52)(H,46,53)(H4,43,45,47,48,49)/t33-,34-,35-,36-,37-/m0/s1
AuxInfo1/1/N:23,24,25,26,29,30,12,1,13,14,2,3,32,15,16,4,5,31,17,18,35,34,19,20,28,27,33,36,40,21,6,22,38,41,42,39,37,10,11,9,8,7,47,49,48,50,43,45,44,46,54,52,53,51,56,55,57/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(23,24)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;;;;;s6;s21;s23;s29;s30;;;s32;s32;;s9s27;s10s33;s11s31;s24s25s38;s28;s33s41;s7d8;d7;s8s44;s9s19s20;s8;s7s34;s10s35;s11s41;d9;d10;d11;s42;s22s36;s26s36;s37s39;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s45;s47;s47;s48;s49;s50;s54;/rC:-4.3391,5.5156,0;-4.342,4.5156,0;-3.4745,6.0181,0;-3.4715,4.013,0;-2.604,5.5155,0;-2.5981,4.5104,0;7.3301,7.4386,0;6.8295,5.9004,0;0,3.0104,0;3,9.9386,0;.634,6.1085,0;-3.7268,8.8625,0;-3.0847,8.0959,0;-3.3893,9.8039,0;-2.0951,8.2724,0;-2.3997,9.9804,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7476,9.2155,0;;3.5981,3.2425,0;1.7679,11.8046,0;.4019,11.4386,0;2.5682,-3.0667,0;-1.7321,4.0104,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;1,4.7425,0;5.5981,9.4386,0;1.634,9.5726,0;6.4641,8.9386,0;4.732,9.9386,0;1.2841,-1.5333,0;-.866,3.5104,0;2.134,10.4386,0;.134,5.2425,0;1.2679,10.9386,0;.634,7.8405,0;1.134,8.7066,0;6.5192,6.8509,0;8.1411,6.8509,0;7.8299,5.8957,0;0,2.0104,0;6.2404,5.0923,0;7.3301,8.4386,0;3.866,10.4386,0;.134,6.9745,0;.866,3.5104,0;3,8.9386,0;1.634,6.1085,0;2,8.2066,0;.642,-.7667,0;1.9261,-2.3,0;-.366,4.3764,0;-4.7721,5.7656,0;-4.7754,4.2662,0;-3.4753,6.5181,0;-3.473,3.513,0;-2.1717,5.7668,0;-4.1605,9.1113,0;-4.0478,8.4792,0;-3.5177,7.8458,0;-2.9132,7.6262,0;-3.3908,10.3039,0;-3.8821,9.8888,0;-2.0951,7.7724,0;-1.6029,8.1846,0;-1.9682,10.233,0;-2.5726,10.4496,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.4277,9.5998,0;-.321,-.3833,0;3.8481,3.6755,0;3.3481,2.8094,0;4.0311,2.9925,0;2.201,11.5546,0;1.3349,12.0546,0;2.0179,12.2376,0;.6519,11.8716,0;.1519,11.0056,0;-.0311,11.6886,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.4821,7.9075,0;.0179,8.7735,0;2.4821,3.3094,0;2.9821,4.1755,0;1.616,3.8094,0;2.116,4.6755,0;1.25,5.1755,0;.75,4.3094,0;5.3481,9.0056,0;5.8481,9.8716,0;1.201,9.8226,0;2.067,9.3226,0;6.7141,9.3716,0;6.2141,8.5056,0;4.482,9.5056,0;4.982,10.3716,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.116,3.0774,0;2.384,10.8716,0;-.299,5.4925,0;1.0179,10.5056,0;1.067,7.5905,0;.701,8.9566,0;8.1227,5.4904,0;5.7433,5.1454,0;6.4431,4.6352,0;7.7631,8.6886,0;3.866,10.9386,0;-.366,6.9745,0;2,7.7066,0;
DuplicatesCHEMBL103891
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103891.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103891.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103891.sdf