CompChem-Database: details for selected entry

CHEMBL5186255_p0 (2528090)

FormulaC47H76N4O3S
MW777.2
InChIKeyBSNKNIYZZRYBPU-GRNVIRBNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms55
Number_Rings3
Number_Bonds133
Rotat_Bonds31
Unbranched_Chain19
Chiral_Centers4
ONatoms7
HB_Donor3
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP12.47
logP11.1483
PSA115.84
MR240.366
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-195.48467
PM7_Total_Energy_ev-8609.24146
PM7_Electronic_Energy_ev-119436.9239
PM7_Dipole_Debye3.39366
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.494
PM7_LUMO_Energy_ev0.082
PM7_COSMO_Area_square_ang735.14
PM7_COSMO_Volue_cubic_ang1105.61
PM7_Electron_Affinity_ev-0.082
PM7_Ionization_Energy_ev8.494
PM7_Energy_Gap_ev8.576
PM7_Global_Hardness_ev4.288
PM7_Global_Softness_ev0.2332089552238806
PM7_Chemical_Potential_ev-4.206
PM7_Electronigativity_ev4.206
PM7_Back_Donation_Energy_ev-1.072
PM7_Electrophilicity_ev2.0627840485074627
OPENEYE_Name(2~{S},4~{S})-1-[(2~{S})-3,3-dimethyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]butanoyl]-~{N}-(2,2-diphenylethyl)-4-octadecylsulfanyl-pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)C(c2ccccc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C(C)NC)SCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCS[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC)C)C(=O)NCC(c1ccccc1)c1ccccc1
InChI1/C47H76N4O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-55-40-34-42(51(36-40)46(54)43(47(3,4)5)50-44(52)37(2)48-6)45(53)49-35-41(38-29-24-22-25-30-38)39-31-26-23-27-32-39/h22-27,29-32,37,40-43,48H,7-21,28,33-36H2,1-6H3,(H,49,53)(H,50,52)/f/h49-50H
InChI_3D1S/C47H76N4O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-55-40-34-42(51(36-40)46(54)43(47(3,4)5)50-44(52)37(2)48-6)45(53)49-35-41(38-29-24-22-25-30-38)39-31-26-23-27-32-39/h22-27,29-32,37,40-43,48H,7-21,28,33-36H2,1-6H3,(H,49,53)(H,50,52)/t37-,40-,42-,43+/m0/s1
AuxInfo1/1/N:20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,3,4,5,6,41,7,8,9,10,43,16,42,17,46,11,12,19,44,18,45,15,13,14,47,51,49,50,48,54,52,53,55/E:(3,4,5)(22,23)(24,25,26,27)(29,30,31,32)(38,39)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s13s16;s16s17;;;;;;;s20;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;s41;s11s12s42;s14;s15s21;s22s23s24s45;s14s17s18;s13s42;s15s45;s25s46;d13;d14;d15;s19s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;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;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s49;s50;s51;/rC:-3.0144,-3.4193,0;-6.0693,3.4531,0;-2.4238,-2.6124,0;-4.0092,-3.3171,0;-6.6599,2.6461,0;-5.0745,3.3508,0;-2.8321,-1.6938,0;-4.4175,-2.3986,0;-6.2516,1.7276,0;-4.6662,2.4323,0;-3.831,-1.5823,0;-5.2527,1.616,0;-1.9056,.241,0;.4993,2.5426,0;-.1368,3.9077,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;20.3133,-4.1373,0;-1.5034,4.2716,0;3.0951,4.0466,0;1.7285,4.4105,0;2.7311,2.68,0;-.6408,6.505,0;19.3355,-3.9279,0;18.3577,-3.7184,0;17.3798,-3.5089,0;16.402,-3.2994,0;15.4242,-3.0899,0;14.4464,-2.8804,0;13.4686,-2.6709,0;12.4908,-2.4615,0;11.513,-2.252,0;10.5352,-2.0425,0;9.5574,-1.833,0;8.5795,-1.6235,0;7.6017,-1.414,0;6.6239,-1.2045,0;5.6461,-.9951,0;4.6683,-.7856,0;-3.6281,.4231,0;3.6905,-.5761,0;-4.5419,.0169,0;1.3645,3.0439,0;-.6381,4.7729,0;2.2298,3.5452,0;.5008,1.5426,0;-2.7143,.8292,0;.8632,3.9092,0;-1.1394,5.6382,0;-2.0108,-.7535,0;-.3675,3.0413,0;-.6355,3.0409,0;2.7127,-.3666,0;-2.8113,-3.8762,0;-6.2724,3.91,0;-1.9267,-2.6657,0;-4.3028,-3.7219,0;-7.1571,2.6994,0;-4.781,3.7556,0;-2.5368,-1.2904,0;-4.9149,-2.3475,0;-6.547,1.3241,0;-4.1688,2.3812,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;20.2085,-4.6262,0;20.8022,-4.2421,0;20.418,-3.6484,0;-1.2527,3.839,0;-1.754,4.7042,0;-1.936,4.0209,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;2.1611,4.6612,0;1.2958,4.1598,0;1.4778,4.8431,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;-1.0742,6.7543,0;-.2074,6.2556,0;-.3914,6.9384,0;19.4402,-3.4389,0;19.2307,-4.4168,0;18.4624,-3.2295,0;18.2529,-4.2073,0;17.4846,-3.02,0;17.2751,-3.9978,0;16.5068,-2.8105,0;16.2973,-3.7883,0;15.529,-2.601,0;15.3195,-3.5788,0;14.5512,-2.3915,0;14.3417,-3.3693,0;13.5733,-2.182,0;13.3639,-3.1598,0;12.5955,-1.9725,0;12.386,-2.9504,0;11.6177,-1.7631,0;11.4082,-2.7409,0;10.6399,-1.5536,0;10.4304,-2.5314,0;9.6621,-1.3441,0;9.4526,-2.3219,0;8.6843,-1.1346,0;8.4748,-2.1124,0;7.7065,-.9251,0;7.497,-1.9029,0;6.5192,-1.6934,0;6.7287,-.7156,0;5.5414,-1.484,0;5.7508,-.5061,0;4.5636,-1.2745,0;4.773,-.2967,0;-3.425,-.0338,0;-3.8312,.8799,0;3.5857,-1.065,0;3.7952,-.0872,0;-4.9988,-.1862,0;1.6152,2.6113,0;-.2055,5.0236,0;-2.6617,1.3265,0;1.1125,4.3426,0;-1.6394,5.6374,0;
DuplicatesCHEMBL5186255_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186255_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186255_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186255_p0.sdf