CompChem-Database: details for selected entry

CHEMBL103940_p0 (4060)

FormulaC45H76N4O6
MW769.12
InChIKeyYDVHTVDFQOLFHZ-SBINUIPMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms55
Number_Rings4
Number_Bonds134
Rotat_Bonds27
Unbranched_Chain4
Chiral_Centers5
ONatoms10
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP8.48
logP8.0332
PSA129.23
MR226.88
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-348.82196
PM7_Total_Energy_ev-9073.19752
PM7_Electronic_Energy_ev-127860.58369
PM7_Dipole_Debye6.74122
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.354
PM7_LUMO_Energy_ev0.245
PM7_COSMO_Area_square_ang714.39
PM7_COSMO_Volue_cubic_ang1066.48
PM7_Electron_Affinity_ev-0.245
PM7_Ionization_Energy_ev9.354
PM7_Energy_Gap_ev9.599
PM7_Global_Hardness_ev4.7995
PM7_Global_Softness_ev0.20835503698301908
PM7_Chemical_Potential_ev-4.5545
PM7_Electronigativity_ev4.5545
PM7_Back_Donation_Energy_ev-1.199875
PM7_Electrophilicity_ev2.161003255547453
OPENEYE_Name(2~{S},4~{S},5~{S})-5-[[(2~{S})-2-[[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]amino]hexanoyl]amino]-6-cyclohexyl-~{N}-(2-cyclohexylethyl)-4-hydroxy-2-isopropyl-hexanamide
SMILESc1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)NC(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC4CCCCC4)C(C)C)O)CCCC
Canonical_SMILESCCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC1CCCCC1)C(C)C)O)CC1CCCCC1)N[C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI1/C45H76N4O6/c1-5-6-22-39(47-41(30-36-20-14-9-15-21-36)45(53)49-27-24-37(25-28-49)55-32-54-4)44(52)48-40(29-35-18-12-8-13-19-35)42(50)31-38(33(2)3)43(51)46-26-23-34-16-10-7-11-17-34/h9,14-15,20-21,33-35,37-42,47,50H,5-8,10-13,16-19,22-32H2,1-4H3,(H,46,51)(H,48,52)/f/h46,48H
InChI_3D1S/C45H76N4O6/c1-5-6-22-39(47-41(30-36-20-14-9-15-21-36)45(53)49-27-24-37(25-28-49)55-32-54-4)44(52)48-40(29-35-18-12-8-13-19-35)42(50)31-38(33(2)3)43(51)46-26-23-34-16-10-7-11-17-34/h9,14-15,20-21,33-35,37-42,47,50H,5-8,10-13,16-19,22-32H2,1-4H3,(H,46,51)(H,48,52)/t38-,39-,40-,41-,42-/m0/s1
AuxInfo1/1/N:27,28,29,30,34,35,10,11,1,12,13,14,15,2,3,16,17,18,19,4,5,36,32,20,21,38,22,23,33,31,37,39,43,24,25,6,26,41,42,44,40,45,8,9,7,47,49,48,46,53,51,52,50,55,54/E:(2,3)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(24,25)(27,28)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s10;s11;s11;s12;s13;s14;s15;;;s20;s21;s16s17;s18s19;s20s21;;;;;s6;s24;s25;s27;s34;s35;;s32;;s7s31;s8s37;s9s36;s28s29s41;s33;s37s44;s7s22s23;s8s38;s9s44;s40s42;d7;d8;d9;s45;s26s39;s30s39;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;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;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;s47;s48;s49;s53;/rC:4.6226,5.2746,0;4.6255,4.2745,0;3.758,5.7771,0;3.755,3.7719,0;2.8875,5.2745,0;2.8816,4.2694,0;0,3.7604,0;-.2321,11.0905,0;0,6.4925,0;-5.4588,13.6125,0;-4.1315,4.927,0;-4.8167,12.8459,0;-5.1214,14.5539,0;-3.9588,5.912,0;-3.3686,4.2805,0;-3.8271,13.0224,0;-4.1318,14.7304,0;-3.0135,6.2539,0;-2.4233,4.6224,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4796,13.9655,0;-2.241,5.6109,0;;2.866,9.4566,0;2,10.9566,0;1.634,12.3226,0;2.5682,-3.0667,0;1.366,3.3944,0;-1.9641,13.0905,0;-1.366,7.1264,0;2.366,8.5905,0;1.866,7.7245,0;1.366,6.8585,0;.134,9.7245,0;-1.0981,12.5905,0;1.2841,-1.5333,0;.866,4.2604,0;.634,10.5905,0;.866,5.9925,0;1.134,11.4566,0;-.866,7.9925,0;-.366,8.8585,0;0,2.0104,0;-.2321,12.0905,0;0,7.4925,0;.366,5.1264,0;-.866,4.2604,0;-1.0981,10.5905,0;-.866,5.9925,0;-1.2321,9.3585,0;.642,-.7667,0;1.9261,-2.3,0;5.0556,5.5246,0;5.0589,4.0252,0;3.7588,6.2771,0;3.7565,3.272,0;2.4552,5.5258,0;-5.8926,13.8613,0;-5.7798,13.2292,0;-4.3828,4.4947,0;-4.6012,5.0985,0;-5.2497,12.5958,0;-4.6452,12.3762,0;-5.1228,15.0539,0;-5.6141,14.6388,0;-4.4588,5.912,0;-4.0451,6.4045,0;-3.1199,3.8467,0;-3.7529,3.9606,0;-3.8271,12.5224,0;-3.3349,12.9346,0;-3.7003,14.983,0;-4.3046,15.1996,0;-3.2635,6.687,0;-2.6312,6.5761,0;-1.9234,4.6195,0;-2.3385,4.1297,0;-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;-3.1598,14.3498,0;-1.7719,5.438,0;-.321,-.3833,0;2.433,9.7066,0;3.299,9.2066,0;3.116,9.8896,0;1.75,10.5235,0;2.25,11.3896,0;2.433,10.7066,0;1.201,12.5726,0;2.067,12.0726,0;1.884,12.7556,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;.933,3.1444,0;1.616,2.9614,0;-2.2141,12.6575,0;-1.7141,13.5235,0;-.933,6.8764,0;-1.799,7.3764,0;2.799,8.3405,0;1.933,8.8405,0;2.299,7.4745,0;1.433,7.9745,0;.933,7.1085,0;1.799,6.6085,0;.567,9.4745,0;-.299,9.9745,0;-1.3481,12.1575,0;-.8481,13.0235,0;.9008,-1.8544,0;1.6674,-1.2123,0;1.299,4.5104,0;1.067,10.3405,0;1.299,5.7425,0;.701,11.7066,0;-1.299,8.2425,0;.067,8.6085,0;.201,12.3405,0;.433,7.7425,0;-.134,5.1264,0;-1.6651,9.1085,0;
DuplicatesCHEMBL103940_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103940_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103940_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103940_p0.sdf