CompChem-Database: details for selected entry

CHEMBL5189797 (2531921)

FormulaC51H96N2O10S
MW929.39
InChIKeyIBLLQGMGDOCGRD-RMSXYIAVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds159
Rotat_Bonds49
Unbranched_Chain15
Chiral_Centers3
ONatoms12
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors6
Lipinski_HB_Donors2
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP15.03
logP13.2852
PSA180.86
MR267.355
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-639.65572
PM7_Total_Energy_ev-11068.58952
PM7_Electronic_Energy_ev-168400.66014
PM7_Dipole_Debye1.3773
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.567
PM7_LUMO_Energy_ev0.102
PM7_COSMO_Area_square_ang852.43
PM7_COSMO_Volue_cubic_ang1328.76
PM7_Electron_Affinity_ev-0.102
PM7_Ionization_Energy_ev8.567
PM7_Energy_Gap_ev8.669
PM7_Global_Hardness_ev4.3345
PM7_Global_Softness_ev0.23070711731456917
PM7_Chemical_Potential_ev-4.2325
PM7_Electronigativity_ev4.2325
PM7_Back_Donation_Energy_ev-1.083625
PM7_Electrophilicity_ev2.0664501384242704
OPENEYE_Name[(2~{R})-3-[(2~{R})-2-(~{tert}-butoxycarbonylamino)-3-[[(1~{S})-1-(~{tert}-butoxymethyl)-2-methoxy-2-oxo-ethyl]amino]-3-oxo-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
SMILESC(=O)(C(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)NC(=O)OC(C)(C)C)NC(C(=O)OC)COC(C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CSC[C@@H](C(=O)N[C@H](C(=O)OC)COC(C)(C)C)NC(=O)OC(C)(C)C
InChI1/C51H96N2O10S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(54)60-38-42(62-46(55)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)40-64-41-44(53-49(58)63-51(6,7)8)47(56)52-43(48(57)59-9)39-61-50(3,4)5/h42-44H,10-41H2,1-9H3,(H,52,56)(H,53,58)/f/h52-53H
InChI_3D1S/C51H96N2O10S/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(54)60-38-42(62-46(55)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)40-64-41-44(53-49(58)63-51(6,7)8)47(56)52-43(48(57)59-9)39-61-50(3,4)5/h42-44H,10-41H2,1-9H3,(H,52,56)(H,53,58)/t42-,43+,44+/m1/s1
AuxInfo1/1/N:6,7,11,12,13,8,9,10,14,17,18,21,22,25,26,29,30,33,34,37,38,41,42,39,40,35,36,31,32,27,28,23,24,19,20,15,16,44,43,46,45,49,48,47,2,3,1,4,5,51,50,52,53,55,56,54,57,58,59,60,63,61,62,64/E:(3,4,5)(6,7,8)/F:m/E:m/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s2;s3;s6;s7;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s39;s38s40;;;;;s1s45;s4s43;s44s46;s8s9s10;s11s12s13;s1s48;s5s47;d1;d2;d3;d4;d5;s4s14;s2s44;s3s49;s5s50;s43s51;s45s46;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;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;s48;s49;s52;s53;/rC:;-4.5,-6.0622,0;-1.634,-5.8301,0;-1.5,-.134,0;.366,-2.366,0;-12,6.9282,0;11.3564,-13.3301,0;2.9641,-1.866,0;1.5981,-1.5,0;2.5981,-3.2321,0;-1.5,4.866,0;-.5,3.866,0;-2.5,3.866,0;-3.2321,-.134,0;-5,-5.1962,0;-.7679,-6.3301,0;-11.5,6.0622,0;10.4904,-12.8301,0;-5.5,-4.3301,0;.0981,-6.8301,0;-11,5.1962,0;9.6244,-12.3301,0;-6,-3.4641,0;.9641,-7.3301,0;-10.5,4.3301,0;8.7583,-11.8301,0;-6.5,-2.5981,0;1.8301,-7.8301,0;-10,3.4641,0;7.8923,-11.3301,0;-7,-1.732,0;2.6962,-8.3301,0;-9.5,2.5981,0;7.0263,-10.8301,0;-7.5,-.866,0;3.5622,-8.8301,0;-9,1.7321,0;6.1603,-10.3301,0;-8,0,0;4.4282,-9.3301,0;-8.5,.866,0;5.2942,-9.8301,0;-1.5,1.866,0;-3,-5.1962,0;-1,-1.7321,0;-2,-3.4641,0;-.5,-.866,0;-1.5,.866,0;-2.5,-4.3301,0;2.0981,-2.366,0;-1.5,3.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-5,-6.9282,0;-2.5,-6.3301,0;-.634,-.634,0;-.5,-2.866,0;-2.366,-.634,0;-3.5,-6.0622,0;-1.634,-4.8301,0;1.2321,-2.866,0;-1.5,2.866,0;-1.5,-2.5981,0;-12.433,6.6782,0;-11.567,7.1782,0;-12.25,7.3612,0;11.1064,-13.7631,0;11.6064,-12.8971,0;11.7894,-13.5801,0;3.2141,-2.299,0;2.7141,-1.433,0;3.3971,-1.616,0;2.0311,-1.25,0;1.1651,-1.75,0;1.3481,-1.067,0;2.1651,-3.4821,0;3.0311,-2.9821,0;2.8481,-3.6651,0;-1,4.866,0;-2,4.866,0;-1.5,5.366,0;-.5,4.366,0;-.5,3.366,0;0,3.866,0;-2.5,3.366,0;-2.5,4.366,0;-3,3.866,0;-3.4821,-.567,0;-2.9821,.299,0;-3.6651,.116,0;-5.433,-5.4462,0;-4.567,-4.9462,0;-1.018,-6.7631,0;-.5179,-5.8971,0;-11.067,6.3122,0;-11.933,5.8122,0;10.7404,-12.3971,0;10.2404,-13.2631,0;-5.933,-4.5801,0;-5.067,-4.0801,0;-.1519,-7.2631,0;.3481,-6.3971,0;-10.567,5.4462,0;-11.433,4.9462,0;9.8744,-11.8971,0;9.3744,-12.7631,0;-6.433,-3.7141,0;-5.567,-3.2141,0;.7141,-7.7631,0;1.2141,-6.8971,0;-10.067,4.5801,0;-10.933,4.0801,0;9.0083,-11.3971,0;8.5083,-12.2631,0;-6.933,-2.8481,0;-6.067,-2.3481,0;1.5801,-8.2631,0;2.0801,-7.3971,0;-9.567,3.7141,0;-10.433,3.2141,0;8.1423,-10.8971,0;7.6423,-11.7631,0;-7.433,-1.982,0;-6.567,-1.4821,0;2.4462,-8.7631,0;2.9462,-7.8971,0;-9.067,2.8481,0;-9.933,2.3481,0;7.2763,-10.3971,0;6.7763,-11.2631,0;-7.933,-1.116,0;-7.067,-.616,0;3.3122,-9.2631,0;3.8122,-8.3971,0;-8.567,1.9821,0;-9.433,1.4821,0;6.4103,-9.8971,0;5.9103,-10.7631,0;-8.433,-.25,0;-7.567,.25,0;4.1782,-9.7631,0;4.6782,-8.8971,0;-8.067,1.116,0;-8.933,.616,0;5.5442,-9.3971,0;5.0442,-10.2631,0;-2,1.866,0;-1,1.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.933,-.616,0;-2,.866,0;-2.933,-4.0801,0;-.25,1.299,0;.799,-1.116,0;
DuplicatesCHEMBL5189797;CHEMBL5196081_s0;CHEMBL5207928
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189797.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189797.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189797.sdf