CompChem-Database: details for selected entry

CHEMBL101572_p7 (1667)

FormulaC45H77N4O8
MW802.13
InChIKeyASNOOBOOHNUFKP-JDDRQIBANA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms134
Number_Heavy_Atoms57
Number_Rings4
Number_Bonds137
Rotat_Bonds29
Unbranched_Chain5
Chiral_Centers5
ONatoms12
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP6.02
logP6.3634
PSA140.1
MR234.022
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-277.69891
PM7_Total_Energy_ev-9670.30979
PM7_Electronic_Energy_ev-136806.70801
PM7_Dipole_Debye29.83529
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.677
PM7_LUMO_Energy_ev-3.078
PM7_COSMO_Area_square_ang729.63
PM7_COSMO_Volue_cubic_ang1077.33
PM7_Electron_Affinity_ev3.078
PM7_Ionization_Energy_ev10.677
PM7_Energy_Gap_ev7.599
PM7_Global_Hardness_ev3.7995
PM7_Global_Softness_ev0.26319252533228055
PM7_Chemical_Potential_ev-6.8775
PM7_Electronigativity_ev6.8775
PM7_Back_Donation_Energy_ev-0.949875
PM7_Electrophilicity_ev6.224504046585077
OPENEYE_Name(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-~{N}-(4-morpholin-4-ium-4-ylbutyl)hexanamide
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)OC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCCC[NH+]4CCOCC4)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCCC[NH+]1CCOCC1)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C45H76N4O8/c1-5-6-19-41(57-42(31-36-17-11-8-12-18-36)45(53)49-24-20-37(21-25-49)56-33-54-4)44(52)47-39(30-35-15-9-7-10-16-35)40(50)32-38(34(2)3)43(51)46-22-13-14-23-48-26-28-55-29-27-48/h8,11-12,17-18,34-35,37-42,50H,5-7,9-10,13-16,19-33H2,1-4H3,(H,46,51)(H,47,52)/p+1/fC45H77N4O8/h46-48H/q+1
InChI_3D1S/C45H76N4O8/c1-5-6-19-41(57-42(31-36-17-11-8-12-18-36)45(53)49-24-20-37(21-25-49)56-33-54-4)44(52)47-39(30-35-15-9-7-10-16-35)40(50)32-38(34(2)3)43(51)46-22-13-14-23-48-26-28-55-29-27-48/h8,11-12,17-18,34-35,37-42,50H,5-7,9-10,13-16,19-33H2,1-4H3,(H,46,51)(H,47,52)/p+1/t38-,39-,40-,41-,42-/m0/s1
AuxInfo1/1/N:25,26,27,28,31,32,10,1,11,12,2,3,34,33,13,14,4,5,35,15,16,38,37,17,18,19,20,21,22,30,29,36,39,43,23,6,24,41,44,45,42,40,8,9,7,48,49,47,46,54,51,52,50,56,53,55,57/E:(2,3)(9,10)(11,12)(15,16)(17,18)(20,21)(24,25)(26,27)(28,29)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;;;s19;s20;s13s14;s15s16;;;;;s6;s23;s25;s31;;s33;s32;;s33;s34;;s7s29;s8s36;s9s35;s26s27s41;s30;s36s44;s7s17s18;s19s20s37;s8s38;s9s44;d7;d8;d9;s21s22;s45;s24s39;s28s39;s40s42;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s48;s49;s54;s47;/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;0,3.0104,0;1.2679,10.9386,0;.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;-4.3515,15.5822,0;-4.0519,13.8732,0;-5.3416,15.4086,0;-5.042,13.6996,0;-1.7476,9.2155,0;;3.5981,3.2425,0;3.5,10.8046,0;3.134,12.1707,0;2.5682,-3.0667,0;-1.7321,4.0104,0;-.2321,8.3405,0;2.7321,3.7425,0;1.866,4.2425,0;-1.3301,13.4386,0;-.4641,12.9386,0;1,4.7425,0;1.634,9.5726,0;-2.1962,13.9386,0;.4019,12.4386,0;1.2841,-1.5333,0;-.866,3.5104,0;2.134,10.4386,0;.134,5.2425,0;2.634,11.3046,0;.634,7.8405,0;1.134,8.7066,0;0,2.0104,0;-3.7117,14.8136,0;1.2679,11.9386,0;.134,6.9745,0;.866,3.5104,0;.4019,10.4386,0;1.634,6.1085,0;-5.6919,14.4664,0;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;-3.9178,15.8309,0;-4.5216,16.0523,0;-4.0519,13.3732,0;-3.5594,13.7869,0;-5.3402,15.9086,0;-5.8336,15.4978,0;-5.4743,13.4483,0;-4.8705,13.23,0;-1.4277,9.5998,0;-.321,-.3833,0;3.8481,3.6755,0;3.3481,2.8094,0;4.0311,2.9925,0;3.25,10.3716,0;3.75,11.2376,0;3.933,10.5546,0;3.567,11.9207,0;2.701,12.4207,0;3.384,12.6037,0;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;-1.0801,13.8716,0;-1.5801,13.0056,0;-.7141,12.5056,0;-.2141,13.3716,0;1.25,5.1755,0;.75,4.3094,0;1.201,9.8226,0;2.067,9.3226,0;-1.9462,14.3716,0;-2.4462,13.5056,0;.1519,12.0056,0;.6519,12.8716,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.116,3.0774,0;2.567,10.1886,0;-.299,5.4925,0;2.201,11.5546,0;1.067,7.5905,0;.701,8.9566,0;1.701,12.1886,0;-.366,6.9745,0;2,7.7066,0;-3.3896,15.196,0;
DuplicatesCHEMBL101572_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101572_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101572_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101572_p7.sdf