CompChem-Database: details for selected entry

CHEMBL5191563_s0_p7 (2533900)

FormulaC50H65F3N5O6
MW889.09
InChIKeyLSFCCJMVTIFFHI-IKVZQBJBNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms129
Number_Heavy_Atoms64
Number_Rings4
Number_Bonds132
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers5
ONatoms11
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.69
logP7.1979
PSA138.35
MR248.936
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-249.16601
PM7_Total_Energy_ev-11114.58357
PM7_Electronic_Energy_ev-153199.76257
PM7_Dipole_Debye20.06734
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.761
PM7_LUMO_Energy_ev-3.517
PM7_COSMO_Area_square_ang747.12
PM7_COSMO_Volue_cubic_ang1169.93
PM7_Electron_Affinity_ev3.517
PM7_Ionization_Energy_ev10.761
PM7_Energy_Gap_ev7.244
PM7_Global_Hardness_ev3.622
PM7_Global_Softness_ev0.27609055770292656
PM7_Chemical_Potential_ev-7.139
PM7_Electronigativity_ev7.139
PM7_Back_Donation_Energy_ev-0.9055
PM7_Electrophilicity_ev7.035521949199337
OPENEYE_Name[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[[(~{E},1~{R})-4-[(2~{R})-3-methoxy-5-oxo-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2~{H}-pyrrol-1-yl]-4-oxo-1-(2-phenylethyl)but-2-enyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]-dimethyl-ammonium
SMILESc1ccc(cc1)CCC(C=CC(=O)N2C(=O)C=C(C2Cc3ccc(cc3)c4ccc(cc4)C(F)(F)F)OC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)[NH+](C)C
Canonical_SMILESCOC1=CC(=O)N([C@@H]1Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)C(=O)/C=C/[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH+](C)C)C(C)C)CC(C)C)CC(C)C)CCc1ccccc1
InChI1/C50H64F3N5O6/c1-31(2)27-40(55-48(62)41(28-32(3)4)56-49(63)46(33(5)6)57(7)8)47(61)54-39(24-17-34-13-11-10-12-14-34)25-26-44(59)58-42(43(64-9)30-45(58)60)29-35-15-18-36(19-16-35)37-20-22-38(23-21-37)50(51,52)53/h10-16,18-23,25-26,30-33,39-42,46H,17,24,27-29H2,1-9H3,(H,54,61)(H,55,62)(H,56,63)/p+1/fC50H65F3N5O6/h54-57H/q+1
InChI_3D1S/C50H64F3N5O6/c1-31(2)27-40(55-48(62)41(28-32(3)4)56-49(63)46(33(5)6)57(7)8)47(61)54-39(24-17-34-13-11-10-12-14-34)25-26-44(59)58-42(43(64-9)30-45(58)60)29-35-15-18-36(19-16-35)37-20-22-38(23-21-37)50(51,52)53/h10-16,18-23,25-26,30-33,39-42,46H,17,24,27-29H2,1-9H3,(H,54,61)(H,55,62)(H,56,63)/p+1/b26-25+/t39-,40+,41+,42-,46+/m1/s1
AuxInfo1/1/N:29,30,31,32,33,34,35,36,37,1,2,3,8,9,10,11,39,4,5,6,7,12,13,40,23,22,41,42,38,19,47,48,49,17,16,14,15,18,43,44,45,28,20,24,21,46,25,26,27,50,62,63,64,52,53,54,55,51,57,56,58,59,60,61/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(51,52,53)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d3;d4;s5;d6;s7;s4d5;s6d7s14;s10d11;d8s9;s12d13;;d19;s19;;w22;s22;;;;s20;;;;;;;;;;s16s28;s17;s39;;;s23s40;s25s41;s26s42;s27;s29s30s41;s31s32s42;s33s34s46;s18;s21s24s28;s25s43;s26s44;s27s45;s35s36s46;d21;d24;d25;d26;d27;s20s37;s50;s50;s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s22;s23;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s52;s53;s54;s55;/rC:-6.4437,6.2872,0;-5.5798,6.791,0;-6.445,5.2872,0;4.2037,-.568,0;5.0728,.9337,0;6.7994,-.0657,0;5.9303,-1.5673,0;-4.7085,6.2898,0;-5.5737,4.7859,0;3.3337,-.0645,0;4.2028,1.4372,0;7.6694,-.5692,0;6.8003,-2.0708,0;5.0688,-.0664,0;5.9343,-.5673,0;3.3288,.9407,0;-4.7011,5.2847,0;7.6743,-1.5743,0;;1.0015,0,0;-.3065,.9518,0;-.3687,3.7913,0;-1.2339,3.29,0;.4981,3.2926,0;-2.0981,2.0566,0;-2.5941,-.5423,0;-4.5914,-2.2774,0;1.3133,.9518,0;-4.829,1.3203,0;-5.1971,2.6858,0;-1.8579,-3.2732,0;-.4924,-2.9051,0;-6.4556,-3.5123,0;-6.8237,-2.1468,0;-4.722,-4.5096,0;-3.3565,-4.1415,0;1.1805,-1.7228,0;1.8142,1.8173,0;-3.8343,4.786,0;-2.9675,4.2873,0;-3.4635,1.6885,0;-2.226,-1.9077,0;-2.1007,3.7886,0;-2.5967,1.1898,0;-3.0928,-1.409,0;-5.0901,-3.1442,0;-4.3303,2.1871,0;-1.3592,-2.4064,0;-5.9569,-2.6455,0;8.5398,-2.0753,0;.5008,1.5426,0;-2.5994,2.9218,0;-3.0954,.323,0;-3.5914,-2.2758,0;-4.2233,-3.6428,0;-1.2577,1.2604,0;1.3634,3.7939,0;-1.0981,2.0581,0;-1.5941,-.5407,0;-5.0928,-1.4121,0;1.5883,-.8097,0;9.0407,-1.2098,0;8.0389,-2.9408,0;9.4053,-2.5762,0;-6.8771,6.5365,0;-5.5813,7.291,0;-6.878,5.0371,0;4.2039,-1.068,0;5.5064,1.1826,0;6.7993,.4343,0;5.4967,-1.8162,0;-4.2767,6.5417,0;-5.5745,4.2859,0;2.9012,-.3153,0;4.2048,1.9372,0;8.102,-.3184,0;6.7983,-2.5708,0;-.2944,-.4041,0;-.3694,4.2913,0;-1.2332,2.79,0;1.7697,.7476,0;-5.2624,1.5697,0;-4.3956,1.071,0;-5.0783,.887,0;-4.9478,3.1192,0;-5.4464,2.2524,0;-5.6305,2.9352,0;-1.4245,-3.5225,0;-2.2913,-3.0239,0;-2.1072,-3.7066,0;-.7417,-3.3385,0;-.2431,-2.4717,0;-.059,-3.1544,0;-6.889,-3.2629,0;-6.0222,-3.7616,0;-6.7049,-3.9457,0;-7.073,-2.5802,0;-7.2571,-1.8975,0;-6.5744,-1.7134,0;-5.1554,-4.2603,0;-4.2886,-4.759,0;-4.9713,-4.943,0;-3.1072,-3.7081,0;-3.6059,-4.5749,0;-2.9231,-4.3908,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;1.3815,2.0678,0;2.0647,2.25,0;-3.585,5.2194,0;-4.0836,4.3526,0;-2.7182,4.7207,0;-3.2168,3.8539,0;-3.2142,2.1219,0;-3.7129,1.2551,0;-1.9766,-1.4743,0;-2.4753,-2.3411,0;-1.8514,4.222,0;-2.1633,.9405,0;-3.5262,-1.1597,0;-5.3395,-3.5776,0;-4.081,2.6205,0;-1.1099,-1.973,0;-5.7076,-2.2121,0;-3.0994,2.9211,0;-3.5954,.3222,0;-3.3408,-2.7085,0;-3.974,-3.2094,0;
DuplicatesCHEMBL5191563_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191563_s0_p7.sdf