CompChem-Database: details for selected entry

CHEMBL5198259 (2541177)

FormulaC53H61N9O7S
MW968.18
InChIKeyDFTIEGPJIPBLSA-ZJQRIVAONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms70
Number_Rings7
Number_Bonds137
Rotat_Bonds25
Unbranched_Chain4
Chiral_Centers4
ONatoms16
HB_Donor5
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors10
Lipinski_HB_Donors5
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.01
logP8.283
PSA245.85
MR275.988
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-201.76836
PM7_Total_Energy_ev-11254.70844
PM7_Electronic_Energy_ev-156660.48704
PM7_Dipole_Debye11.9575
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.922
PM7_LUMO_Energy_ev-1.238
PM7_COSMO_Area_square_ang828.15
PM7_COSMO_Volue_cubic_ang1194.93
PM7_Electron_Affinity_ev1.238
PM7_Ionization_Energy_ev8.922
PM7_Energy_Gap_ev7.684
PM7_Global_Hardness_ev3.842
PM7_Global_Softness_ev0.2602811035918792
PM7_Chemical_Potential_ev-5.08
PM7_Electronigativity_ev5.08
PM7_Back_Donation_Energy_ev-0.9605
PM7_Electrophilicity_ev3.358459135866736
OPENEYE_Name~{N}'-[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]-~{N}-[3-oxo-4-propyl-2-[4-(3-pyridylmethylcarbamoyl)phenyl]quinoxalin-6-yl]hexanediamide
SMILESc1cc(cnc1)CNC(=O)c2ccc(cc2)c3c(=O)n(c4cc(ccc4n3)NC(=O)CCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)C)C)O)C(C)(C)C)CCC
Canonical_SMILESCCCn1c2cc(ccc2nc(c1=O)c1ccc(cc1)C(=O)NCc1cccnc1)NC(=O)CCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)O
InChI1/C53H61N9O7S/c1-7-25-61-42-26-39(22-23-41(42)59-46(51(61)68)36-16-20-38(21-17-36)49(66)55-29-34-11-10-24-54-28-34)58-44(64)12-8-9-13-45(65)60-48(53(4,5)6)52(69)62-30-40(63)27-43(62)50(67)57-32(2)35-14-18-37(19-15-35)47-33(3)56-31-70-47/h10-11,14-24,26,28,31-32,40,43,48,63H,7-9,12-13,25,27,29-30H2,1-6H3,(H,55,66)(H,57,67)(H,58,64)(H,60,65)/f/h55,57-58,60H
InChI_3D1S/C53H61N9O7S/c1-7-25-61-42-26-39(22-23-41(42)59-46(51(61)68)36-16-20-38(21-17-36)49(66)55-29-34-11-10-24-54-28-34)58-44(64)12-8-9-13-45(65)60-48(53(4,5)6)52(69)62-30-40(63)27-43(62)50(67)57-32(2)35-14-18-37(19-15-35)47-33(3)56-31-70-47/h10-11,14-24,26,28,31-32,40,43,48,63H,7-9,12-13,25,27,29-30H2,1-6H3,(H,55,66)(H,57,67)(H,58,64)(H,60,65)/t32-,40+,43-,48+/m0/s1
AuxInfo1/1/N:39,40,38,41,42,43,47,48,49,1,8,45,46,9,10,4,5,2,3,6,7,12,11,14,50,13,34,15,44,35,16,51,26,21,20,18,17,19,24,37,22,23,36,32,33,27,25,52,29,30,28,31,53,54,60,55,61,59,56,62,57,58,69,67,68,64,65,63,66,70/E:(4,5,6)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d4;s5;d1;d2;s3;;d11;;s1;;;s2d3;s4d5;s6d7;s9d10;s8d15;s11;s13d22;s12d13;s17;d25;s18;s27;s19;;;;;;;s30s34;s34s35;s26;;;;;;s21;s32;s33;s39;s45;s46s48;s47;s20s40;s31;s41s42s43s52;d14s15;d16s26;s22d27;s23s28s50;s31s35s36;s24s32;s29s44;s30s51;s33s52;d28;d29;d30;d31;d32;d33;s37;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s34;s34;s35;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s52;s59;s60;s61;s62;s69;/rC:11.2807,-2.5014,0;-8.7882,11.3895,0;-9.4859,9.801,0;5.2054,.0045,0;4.3377,-1.4979,0;6.0759,-.4982,0;5.2082,-2.0006,0;10.4125,-2.0051,0;-7.8678,10.9852,0;-8.5656,9.3967,0;.8679,-.4978,0;;.8679,1.5135,0;11.282,-3.5066,0;9.547,-3.5089,0;-12.1196,11.3593,0;-9.5925,10.7953,0;4.3408,-.4979,0;6.0817,-1.5033,0;-7.7519,9.9868,0;9.5457,-2.5037,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-10.5081,11.1974,0;-10.718,12.1752,0;3.4748,.0022,0;3.4735,1.0079,0;6.9477,-2.0034,0;-5.1245,7.8869,0;-2.7094,5.596,0;-1.732,1.0007,0;-3.3395,4.2281,0;-3.22,8.1363,0;-1.9025,7.1903,0;-3.5222,7.1832,0;-2.2185,8.1408,0;-10.0513,12.9205,0;2.5932,4.5124,0;-5.7475,10.1986,0;-.107,4.1035,0;-.477,5.4684,0;-1.472,3.7335,0;8.6797,-2.0036,0;-2.5995,1.4982,0;-3.837,3.3606,0;2.5959,3.5124,0;-3.467,1.9957,0;-2.9695,2.8631,0;2.5985,2.5124,0;-6.1496,9.2831,0;-1.842,5.0985,0;-.9745,4.601,0;10.4152,-4.0155,0;-11.7144,12.2752,0;2.6038,-.4989,0;2.6012,1.5124,0;-2.7123,6.596,0;-.8675,1.5032,0;7.8138,-1.5035,0;-5.234,8.8809,0;-2.3395,4.231,0;4.3394,1.5081,0;6.9476,-3.0034,0;-5.9306,7.2951,0;-3.574,5.0935,0;-1.7292,.0007,0;-3.842,5.0927,0;-.5089,8.5149,0;-11.3703,10.6903,0;11.713,-2.2502,0;-8.8437,11.8864,0;-9.8893,9.5056,0;5.2048,.5045,0;3.9043,-1.7472,0;6.5082,-.247,0;5.2067,-2.5006,0;10.4119,-1.5051,0;-7.4657,11.2824,0;-8.5123,8.8996,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;11.7161,-3.7547,0;9.1136,-3.7582,0;-12.6083,11.2537,0;-3.1703,8.6339,0;-3.7097,8.2373,0;-1.6501,6.7587,0;-1.4469,7.3965,0;-3.7709,6.7494,0;-2.2733,8.6377,0;-10.424,13.2539,0;-9.6786,12.5872,0;-9.718,13.2932,0;3.0932,4.5137,0;2.0932,4.5111,0;2.5918,5.0124,0;-6.2052,10.3997,0;-5.2897,9.9976,0;-5.5464,10.6564,0;-.3558,3.6697,0;.1417,4.5372,0;.3267,3.8547,0;-.0433,5.2197,0;-.9107,5.7172,0;-.2283,5.9022,0;-1.9057,3.9823,0;-1.0383,3.4848,0;-1.7207,3.2998,0;8.4297,-2.4366,0;8.9298,-1.5706,0;-2.8483,1.0644,0;-2.3508,1.9319,0;-4.0857,2.9269,0;-4.2707,3.6094,0;2.0959,3.5111,0;3.0959,3.5137,0;-3.9007,2.2444,0;-3.7157,1.5619,0;-2.7207,3.2969,0;-2.5358,2.6144,0;2.0985,2.5111,0;3.0985,2.5137,0;-6.3507,8.8253,0;-1.5932,5.5322,0;-.8689,2.0032,0;7.8138,-1.0035,0;-4.831,9.1768,0;-2.0882,3.7987,0;-.3573,8.9914,0;
DuplicatesCHEMBL5198259
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198259.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198259.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198259.sdf