CompChem-Database: details for selected entry

CHEMBL5188888 (2530900)

FormulaC48H60N10O7S
MW921.13
InChIKeyUKACPSCAHLUGEE-OTGPKKMVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms66
Number_Rings6
Number_Bonds131
Rotat_Bonds28
Unbranched_Chain7
Chiral_Centers3
ONatoms17
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP4.78
logP7.8854
PSA264.03
MR257.142
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-194.82852
PM7_Total_Energy_ev-10811.98809
PM7_Electronic_Energy_ev-155585.52258
PM7_Dipole_Debye11.43489
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.153
PM7_LUMO_Energy_ev-0.532
PM7_COSMO_Area_square_ang755.31
PM7_COSMO_Volue_cubic_ang1173.52
PM7_Electron_Affinity_ev0.532
PM7_Ionization_Energy_ev8.153
PM7_Energy_Gap_ev7.621
PM7_Global_Hardness_ev3.8105
PM7_Global_Softness_ev0.2624327516074006
PM7_Chemical_Potential_ev-4.3425
PM7_Electronigativity_ev4.3425
PM7_Back_Donation_Energy_ev-0.952625
PM7_Electrophilicity_ev2.4743873835454666
OPENEYE_Name[1-[8-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-8-oxo-octyl]triazol-4-yl]methyl ~{N}-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
SMILESc1ccc(c(c1)N)NC(=O)c2ccc(cc2)CNC(=O)OCc3cn(nn3)CCCCCCCC(=O)NC(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C)C
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCn1nnc(c1)COC(=O)NCc1ccc(cc1)C(=O)Nc1ccccc1N)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C48H60N10O7S/c1-31-42(66-30-52-31)34-19-15-32(16-20-34)25-50-45(62)40-24-37(59)28-58(40)46(63)43(48(2,3)4)54-41(60)14-8-6-5-7-11-23-57-27-36(55-56-57)29-65-47(64)51-26-33-17-21-35(22-18-33)44(61)53-39-13-10-9-12-38(39)49/h9-10,12-13,15-22,27,30,37,40,43,59H,5-8,11,14,23-26,28-29,49H2,1-4H3,(H,50,62)(H,51,64)(H,53,61)(H,54,60)/f/h50-51,53-54H
InChI_3D1S/C48H60N10O7S/c1-31-42(66-30-52-31)34-19-15-32(16-20-34)25-50-45(62)40-24-37(59)28-58(40)46(63)43(48(2,3)4)54-41(60)14-8-6-5-7-11-23-57-27-36(55-56-57)29-65-47(64)51-26-33-17-21-35(22-18-33)44(61)53-39-13-10-9-12-38(39)49/h9-10,12-13,15-22,27,30,37,40,43,59H,5-8,11,14,23-26,28-29,49H2,1-4H3,(H,50,62)(H,51,64)(H,53,61)(H,54,60)/t37-,40+,43-/m1/s1
AuxInfo1/1/N:33,34,35,36,43,42,44,41,1,2,45,11,12,40,7,8,9,10,3,4,5,6,46,29,37,38,13,30,39,14,23,17,18,15,16,22,32,19,20,31,27,21,47,24,25,26,28,48,54,56,58,49,55,57,50,51,52,53,64,62,59,60,61,63,65,66/E:(2,3,4)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;s1;s2;;;s3d4;s5d6;s7d8;s9d10;d11;d12s19;s15;d13;d21;s16;;;;;;;s25s29;s29s30;s23;;;;s17;s18;s22;s27;s40;s41;s42;s43;s44;s45;s26;s34s35s36s47;d14s23;s22;d50;s13s46s51;s26s30s31;s19;s20s24;s25s37;s27s47;s28s38;d24;d25;d26;d27;d28;s32;s28s39;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s54;s54;s55;s56;s57;s58;s64;/rC:1.6094,-12.4305,0;2.2006,-11.6239,0;6.6464,11.9583,0;8.3712,12.146,0;-.4229,-7.8535,0;1.1631,-7.1499,0;6.7551,10.959,0;8.4799,11.1467,0;-.8305,-6.9347,0;.7554,-6.231,0;.6147,-12.3275,0;1.793,-10.7051,0;;7.6771,15.1264,0;7.455,12.5467,0;.5719,-7.9564,0;7.6724,10.5481,0;-.2434,-6.1188,0;.207,-11.4087,0;.7941,-10.5928,0;7.3468,13.5408,0;.3065,-.9518,0;6.4774,14.035,0;.9774,-8.8705,0;7.0819,7.9691,0;6.301,4.7332,0;4.8012,4.5969,0;-.4657,-3.4824,0;8.2481,6.4428,0;8.0854,4.8291,0;7.2712,6.2294,0;8.7515,5.577,0;5.5661,13.6234,0;6.3056,1.7332,0;7.304,2.7347,0;5.304,2.7317,0;7.7806,9.554,0;-.649,-5.2047,0;-.2823,-1.76,0;3.8012,4.5954,0;2.8012,4.5939,0;1.8012,4.5923,0;.8012,4.5908,0;.8027,3.5908,0;.8042,2.5908,0;.8058,1.5908,0;6.3025,3.7332,0;6.304,2.7332,0;6.6817,15.0154,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;7.1662,5.2345,0;-.7877,-11.3058,0;.3886,-9.6788,0;7.8888,8.5598,0;5.3025,3.7317,0;-1.0545,-4.2906,0;1.9718,-8.9763,0;6.1669,8.3725,0;5.4342,5.2319,0;5.2999,5.4637,0;.5287,-3.5882,0;9.9285,4.282,0;-.8712,-2.5683,0;8.0897,14.2106,0;1.8122,-12.8875,0;2.6977,-11.6776,0;6.1892,12.1607,0;8.7742,12.4419,0;-.7167,-8.258,0;1.6602,-7.2035,0;6.3508,10.6648,0;8.938,10.9463,0;-1.3278,-6.8832,0;1.051,-5.8278,0;.3208,-12.7321,0;2.0886,-10.3019,0;-.4756,.1543,0;7.9248,15.5608,0;8.704,6.648,0;8.0913,6.9176,0;7.8372,4.395,0;8.4913,4.5371,0;6.7712,6.2286,0;9.1548,5.8725,0;5.3603,14.0791,0;5.7719,13.1677,0;5.1104,13.4176,0;5.8056,1.7324,0;6.8056,1.7339,0;6.3063,1.2332,0;7.3048,2.2347,0;7.3033,3.2347,0;7.804,2.7355,0;5.3033,3.2317,0;5.3048,2.2317,0;4.804,2.7309,0;7.2835,9.4999,0;8.2777,9.6081,0;-1.106,-5.4075,0;-.1919,-5.0019,0;.1218,-2.0545,0;-.6865,-1.4656,0;3.8004,5.0954,0;3.8019,4.0954,0;2.8004,5.0939,0;2.8019,4.0939,0;1.8004,5.0923,0;1.8019,4.0923,0;.3012,4.59,0;.8004,5.0908,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;1.3058,1.5916,0;.3058,1.59,0;6.8025,3.7339,0;-.9918,-10.8494,0;-1.0809,-11.7108,0;-.1086,-9.6258,0;8.3463,8.3581,0;5.0532,3.2983,0;-1.5517,-4.2377,0;10.4171,4.3882,0;
DuplicatesCHEMBL5188888
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188888.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188888.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188888.sdf