CompChem-Database: details for selected entry

CHEMBL5199929_m2_s0_p0 (2542922)

FormulaC56H76N6O6
MW929.25
InChIKeyFLBMJENZEFVYRC-LUGUCQMXNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms68
Number_Rings4
Number_Bonds147
Rotat_Bonds33
Unbranched_Chain5
Chiral_Centers2
ONatoms12
HB_Donor6
HB_Acceptor4
OpenEye_HB_Donors8
OpenEye_HB_Acceptors6
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP9.94
logP10.9878
PSA186.9
MR274.922
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-218.78915
PM7_Total_Energy_ev-10794.0518
PM7_Electronic_Energy_ev-165138.50921
PM7_Dipole_Debye3.52525
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.866
PM7_LUMO_Energy_ev-0.12
PM7_COSMO_Area_square_ang803.41
PM7_COSMO_Volue_cubic_ang1280.1
PM7_Electron_Affinity_ev0.12
PM7_Ionization_Energy_ev8.866
PM7_Energy_Gap_ev8.746
PM7_Global_Hardness_ev4.373
PM7_Global_Softness_ev0.228675966155957
PM7_Chemical_Potential_ev-4.493
PM7_Electronigativity_ev4.493
PM7_Back_Donation_Energy_ev-1.09325
PM7_Electrophilicity_ev2.3081464669563228
OPENEYE_Name(2~{S})-2-[[2-[2-allyl-4-[5-allyl-2-[2-[[(1~{R})-5-amino-1-[(4-~{tert}-butylphenyl)methylcarbamoyl]pentyl]amino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]-6-amino-~{N}-[(4-~{tert}-butylphenyl)methyl]hexanamide
SMILESc1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCc3ccc(cc3)C(C)(C)C)CCCCN)CC=C)CC=C)OCC(=O)NC(C(=O)NCc4ccc(cc4)C(C)(C)C)CCCCN
Canonical_SMILESNCCCC[C@@H](C(=O)NCc1ccc(cc1)C(C)(C)C)NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@@H](C(=O)NCc1ccc(cc1)C(C)(C)C)CCCCN
InChI1/C56H76N6O6/c1-9-15-39-23-29-50(68-38-52(64)62-48(18-12-14-32-58)54(66)60-36-41-21-27-45(28-22-41)56(6,7)8)46(33-39)42-24-30-49(43(34-42)16-10-2)67-37-51(63)61-47(17-11-13-31-57)53(65)59-35-40-19-25-44(26-20-40)55(3,4)5/h9-10,19-30,33-34,47-48H,1-2,11-18,31-32,35-38,57-58H2,3-8H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/f/h59-62H
InChI_3D1S/C56H76N6O6/c1-9-15-39-23-29-50(68-38-52(64)62-48(18-12-14-32-58)54(66)60-36-41-21-27-45(28-22-41)56(6,7)8)46(33-39)42-24-30-49(43(34-42)16-10-2)67-37-51(63)61-47(17-11-13-31-57)53(65)59-35-40-19-25-44(26-20-40)55(3,4)5/h9-10,19-30,33-34,47-48H,1-2,11-18,31-32,35-38,57-58H2,3-8H3,(H,59,65)(H,60,66)(H,61,63)(H,62,64)/t47-,48+/m0/s1
AuxInfo1/1/N:25,26,36,37,38,33,34,35,27,28,46,45,48,47,39,40,50,49,4,5,2,3,10,1,8,9,6,7,12,11,52,51,14,13,42,41,44,43,21,18,17,15,22,20,19,16,54,53,24,23,30,29,32,31,56,55,58,57,60,59,62,61,64,63,66,65,68,67/E:(3,4,5)(6,7,8)(19,20)(21,22)(25,26)(27,28)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;d1;d10;;;s1d13;s14s15;s2d3;s4d5;s6d7;s8d9;s10d14;s13;s12d16;s11d22;;;d25;d26;;;;;;;;;;;s21s27;s22s28;s17;s18;s29;s30;;;s45;s46;s45;s46;s47;s48;s31s49;s32s50;s19s33s34s35;s20s36s37s38;s51;s52;s31s41;s32s42;s29s53;s30s54;d29;d30;d31;d32;s23s43;s24s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s57;s57;s58;s58;s59;s60;s61;s62;/rC:-.8675,.4975,0;8.6981,-2.8862,0;7.1929,-3.7493,0;-5.9616,6.61,0;-5.9616,4.875,0;9.1981,-3.7582,0;7.693,-4.6213,0;-6.9668,6.61,0;-6.9668,4.875,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;7.698,-2.8862,0;-5.4641,5.7425,0;8.6981,-4.6302,0;-7.4745,5.7425,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;-1.7321,4.0104,0;5.7031,-1.1482,0;-2.9641,4.8764,0;10.063,-5.0002,0;8.328,-5.9951,0;9.693,-6.3652,0;-9.2245,4.7425,0;-9.2245,6.7425,0;-10.2245,5.7425,0;-1.7396,-2.9975,0;1.735,2.0001,0;7.2006,-2.0187,0;-4.4641,5.7425,0;2.604,-1.5051,0;-.866,3.5104,0;4.1955,-3.7419,0;-4.4641,2.2783,0;3.6929,-4.6064,0;-4.9641,1.4123,0;4.698,-2.8773,0;-3.9641,3.1444,0;3.1904,-5.471,0;-5.4641,.5463,0;5.2006,-2.0128,0;-3.4641,4.0104,0;9.1955,-5.4977,0;-9.2245,5.7425,0;2.6878,-6.3355,0;-5.9641,-.3197,0;6.7031,-1.1512,0;-3.4641,5.7425,0;4.336,-1.5102,0;-2.5981,3.5104,0;3.4656,-3.0077,0;-1.7321,5.0104,0;5.2057,-.2807,0;-1.9641,4.8764,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;8.9487,-2.4536,0;6.693,-3.7471,0;-5.711,7.0426,0;-5.711,4.4423,0;9.6981,-3.7582,0;7.4404,-5.0528,0;-7.2155,7.0437,0;-7.2155,4.4412,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;9.8143,-4.5665,0;10.3117,-5.434,0;10.4968,-4.7515,0;8.5767,-6.4289,0;8.0793,-5.5614,0;7.8943,-6.2439,0;10.1267,-6.1165,0;9.2592,-6.6139,0;9.9417,-6.7989,0;-8.7245,4.7425,0;-9.7245,4.7425,0;-9.2245,4.2425,0;-9.7245,6.7425,0;-8.7245,6.7425,0;-9.2245,7.2425,0;-10.2245,5.2425,0;-10.2245,6.2425,0;-10.7245,5.7425,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;6.7668,-2.2674,0;7.6343,-1.77,0;-4.4641,5.2425,0;-4.4641,6.2425,0;2.3527,-1.9374,0;2.8553,-1.0728,0;-.616,3.9434,0;-1.116,3.0774,0;4.6278,-3.9931,0;3.7632,-3.4906,0;-4.8971,2.5283,0;-4.0311,2.0283,0;3.2607,-4.3551,0;4.1252,-4.8577,0;-4.5311,1.1623,0;-5.3971,1.6623,0;5.1303,-3.1286,0;4.2658,-2.626,0;-4.3971,3.3944,0;-3.5311,2.8944,0;2.7581,-5.2197,0;3.6227,-5.7222,0;-5.0311,.2963,0;-5.8971,.7963,0;5.6329,-2.2641,0;-3.8971,4.2604,0;2.1878,-6.334,0;2.9365,-6.7693,0;-5.7141,-.7527,0;-6.4641,-.3197,0;6.9544,-.7189,0;-3.2141,6.1755,0;4.3375,-1.0102,0;-2.5981,3.0104,0;
DuplicatesCHEMBL5199929_m2_s0_p0;CHEMBL5222515_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199929_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199929_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199929_m2_s0_p0.sdf