CompChem-Database: details for selected entry

CHEMBL5189416_m2_s0_p0 (2531483)

FormulaC58H96N6O6
MW973.43
InChIKeyLGGOKFJFUDUEGW-OGEVZQKPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms70
Number_Rings2
Number_Bonds167
Rotat_Bonds49
Unbranched_Chain13
Chiral_Centers2
ONatoms12
HB_Donor6
HB_Acceptor4
OpenEye_HB_Donors8
OpenEye_HB_Acceptors6
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP14.1
logP13.8342
PSA186.9
MR293.162
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-329.29035
PM7_Total_Energy_ev-11312.03072
PM7_Electronic_Energy_ev-175065.19794
PM7_Dipole_Debye2.00618
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.915
PM7_LUMO_Energy_ev-0.291
PM7_COSMO_Area_square_ang967.17
PM7_COSMO_Volue_cubic_ang1358.58
PM7_Electron_Affinity_ev0.291
PM7_Ionization_Energy_ev8.915
PM7_Energy_Gap_ev8.624
PM7_Global_Hardness_ev4.312
PM7_Global_Softness_ev0.23191094619666047
PM7_Chemical_Potential_ev-4.603
PM7_Electronigativity_ev4.603
PM7_Back_Donation_Energy_ev-1.078
PM7_Electrophilicity_ev2.4568192254174397
OPENEYE_Name(2~{S})-2-[[2-[2-allyl-4-[5-allyl-2-[2-[[(1~{R})-5-amino-1-(dodecylcarbamoyl)pentyl]amino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]-6-amino-~{N}-dodecyl-hexanamide
SMILESc1cc(c(cc1c2cc(ccc2OCC(=O)NC(C(=O)NCCCCCCCCCCCC)CCCCN)CC=C)CC=C)OCC(=O)NC(C(=O)NCCCCCCCCCCCC)CCCCN
Canonical_SMILESCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)N[C@@H](C(=O)NCCCCCCCCCCCC)CCCCN)CCCCN
InChI1/C58H96N6O6/c1-5-9-11-13-15-17-19-21-23-29-41-61-57(67)51(33-25-27-39-59)63-55(65)45-69-53-38-36-48(44-49(53)32-8-4)50-43-47(31-7-3)35-37-54(50)70-46-56(66)64-52(34-26-28-40-60)58(68)62-42-30-24-22-20-18-16-14-12-10-6-2/h7-8,35-38,43-44,51-52H,3-6,9-34,39-42,45-46,59-60H2,1-2H3,(H,61,67)(H,62,68)(H,63,65)(H,64,66)/f/h61-64H
InChI_3D1S/C58H96N6O6/c1-5-9-11-13-15-17-19-21-23-29-41-61-57(67)51(33-25-27-39-59)63-55(65)45-69-53-38-36-48(44-49(53)32-8-4)50-43-47(31-7-3)35-37-54(50)70-46-56(66)64-52(34-26-28-40-60)58(68)62-42-30-24-22-20-18-16-14-12-10-6-2/h7-8,35-38,43-44,51-52H,3-6,9-34,39-42,45-46,59-60H2,1-2H3,(H,61,67)(H,62,68)(H,63,65)(H,64,66)/t51-,52+/m0/s1
AuxInfo1/1/N:22,21,13,14,28,27,15,16,30,29,32,31,34,33,36,35,38,37,40,39,42,41,44,43,46,45,50,49,48,47,23,24,52,51,2,1,4,3,54,53,56,55,6,5,26,25,9,7,10,8,58,57,12,11,18,17,20,19,60,59,62,61,64,63,66,65,68,67,70,69/F:m/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;s9s15;s10s16;s17;s18;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;;s43;s44;s45;s46;s45;s46;s49;s50;s47;s48;s19s51;s20s52;s53;s54;s19s55;s20s56;s17s57;s18s58;d17;d18;d19;d20;s11s25;s12s26;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s59;s59;s60;s60;s61;s62;s63;s64;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.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;4.8327,-2.6457,0;-3.4641,6.0104,0;11.802,-13.0586,0;-14.7224,11.5104,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;-.866,3.5104,0;11.3046,-12.1911,0;-13.8564,11.0104,0;10.8071,-11.3236,0;-12.9904,10.5104,0;10.3097,-10.4561,0;-12.1244,10.0104,0;9.8122,-9.5886,0;-11.2583,9.5104,0;9.3148,-8.7211,0;-10.3923,9.0104,0;8.8174,-7.8536,0;-9.5263,8.5104,0;8.3199,-6.9861,0;-8.6603,8.0104,0;7.8225,-6.1186,0;-7.7942,7.5104,0;7.325,-5.2511,0;-6.9282,7.0104,0;3.325,-5.2393,0;-1.5981,7.2425,0;6.8276,-4.3836,0;-6.0622,6.5104,0;2.8225,-6.1039,0;-1.0981,8.1085,0;3.8276,-4.3748,0;-2.0981,6.3764,0;2.3199,-6.9684,0;-.5981,8.9745,0;6.3301,-3.5161,0;-5.1962,6.0104,0;4.3301,-3.5102,0;-2.5981,5.5104,0;1.8174,-7.8329,0;-.0981,9.8405,0;5.8327,-2.6486,0;-4.3301,5.5104,0;3.4656,-3.0077,0;-1.7321,5.0104,0;4.336,-1.5102,0;-2.5981,3.5104,0;4.3353,-1.7782,0;-3.4641,7.0104,0;1.7395,-1.0026,0;0,3.0104,0;-1.3001,.2469,0;-.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;12.2358,-12.8099,0;11.3683,-13.3073,0;12.0507,-13.4923,0;-14.4724,11.9434,0;-14.9724,11.0774,0;-15.1555,11.7604,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3527,-1.9374,0;2.8553,-1.0728,0;-.616,3.9434,0;-1.116,3.0774,0;10.8708,-12.4398,0;11.7383,-11.9424,0;-14.1064,10.5774,0;-13.6064,11.4434,0;10.3734,-11.5723,0;11.2409,-11.0749,0;-13.2404,10.0774,0;-12.7404,10.9434,0;9.8759,-10.7048,0;10.7434,-10.2074,0;-12.3744,9.5774,0;-11.8744,10.4434,0;9.3785,-9.8373,0;10.246,-9.3399,0;-11.5083,9.0774,0;-11.0083,9.9434,0;8.881,-8.9698,0;9.7485,-8.4724,0;-10.6423,8.5774,0;-10.1423,9.4434,0;8.3836,-8.1023,0;9.2511,-7.6049,0;-9.2763,8.9434,0;-9.7763,8.0774,0;7.8862,-7.2348,0;8.7537,-6.7374,0;-8.4103,8.4434,0;-8.9103,7.5774,0;7.3887,-6.3673,0;8.2562,-5.8699,0;-7.5442,7.9434,0;-8.0442,7.0774,0;6.8913,-5.4998,0;7.7588,-5.0024,0;-6.6782,7.4434,0;-7.1782,6.5774,0;3.7573,-5.4906,0;2.8928,-4.988,0;-2.0311,7.4925,0;-1.1651,6.9925,0;6.3938,-4.6323,0;7.2613,-4.1349,0;-5.8122,6.9434,0;-6.3122,6.0774,0;2.3902,-5.8526,0;3.2548,-6.3551,0;-.6651,7.8585,0;-1.5311,8.3585,0;4.2599,-4.626,0;3.3953,-4.1235,0;-2.5311,6.6264,0;-1.6651,6.1264,0;1.8877,-6.7171,0;2.7522,-7.2197,0;-.1651,8.7245,0;-1.0311,9.2245,0;5.8964,-3.7648,0;6.7639,-3.2674,0;-4.9462,6.4434,0;-5.4462,5.5774,0;4.7624,-3.7615,0;-2.8481,5.0774,0;1.3174,-7.8315,0;2.0661,-8.2667,0;.4019,9.8405,0;-.3481,10.2735,0;6.084,-2.2163,0;-4.3301,5.0104,0;3.0319,-3.2564,0;-1.299,5.2604,0;
DuplicatesCHEMBL5189416_m2_s0_p0;CHEMBL5221970_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189416_m2_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189416_m2_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189416_m2_s0_p0.sdf