CompChem-Database: details for selected entry

ChEBI186490_s0_p0 (101016)

FormulaC42H81N2O6P
MW741.09
InChIKeyCQKXJYQFNKJIIB-DEXRDLGDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds131
Rotat_Bonds42
Unbranched_Chain23
Chiral_Centers2
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors4
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.45
logP12.6468
PSA140.92
MR221.452
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-443.70565
PM7_Total_Energy_ev-8577.69198
PM7_Electronic_Energy_ev-112111.28783
PM7_Dipole_Debye6.25655
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.985
PM7_LUMO_Energy_ev-0.645
PM7_COSMO_Area_square_ang774.18
PM7_COSMO_Volue_cubic_ang1114.12
PM7_Electron_Affinity_ev0.645
PM7_Ionization_Energy_ev8.985
PM7_Energy_Gap_ev8.34
PM7_Global_Hardness_ev4.17
PM7_Global_Softness_ev0.23980815347721823
PM7_Chemical_Potential_ev-4.815
PM7_Electronigativity_ev4.815
PM7_Back_Donation_Energy_ev-1.0425
PM7_Electrophilicity_ev2.77988309352518
OPENEYE_Name2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-[[(~{Z})-tetracos-15-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
SMILESC(=CCCCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILESCCCCCCCCC/C=C/C=C/[C@@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN)O)O
InChI1/C42H81N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,29,31,33,35,40-41,45H,3-15,18-28,30,32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/f/h44,47H
InChI_3D1S/C42H81N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,29,31,33,35,40-41,45H,3-15,18-28,30,32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b17-16-,31-29+,35-33+/t40-,41-/m0/s1
AuxInfo1/1/N:8,9,14,15,20,21,26,27,29,32,23,28,17,22,11,5,6,12,18,24,30,33,35,37,16,36,10,34,3,31,1,25,2,19,4,13,38,39,40,42,41,7,43,44,47,45,46,48,49,50,51/E:(47,48)/F:8,9,14,15,20,21,26,27,29,32,23,28,17,22,11,5,6,12,18,24,30,33,35,37,16,36,10,34,3,31,1,25,2,19,4,13,38,39,40,42,41,7,43,44,47,45,48,46,49,50,51/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s26;s24;s25;s27s28;s30;s31;s33;s34;s35s36;;s38;;s4;s40s41;s38;s7s42;d7;;s41;;s39;s40;d46s48s49s50;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s42;s43;s43;s44;s47;s48;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-14.8564,4.5359,0;-14.8564,3.5359,0;-2.7321,-3.4641,0;-7.9282,8.5359,0;4,8.6603,0;0,1.7321,0;-13.9904,5.0359,0;-13.9904,3.0359,0;-3.5981,-2.9641,0;-8.7942,8.0359,0;3.5,7.7942,0;.5,2.5981,0;-13.1244,5.5359,0;-13.1244,2.5359,0;-4.4641,-2.4641,0;-9.6603,7.5359,0;3,6.9282,0;1,3.4641,0;-12.2583,6.0359,0;-12.2583,2.0359,0;-5.3301,-1.9641,0;-10.5263,7.0359,0;2.5,6.0622,0;1.5,4.3301,0;-11.3923,6.5359,0;-11.3923,1.5359,0;-6.1962,-1.4641,0;2,5.1962,0;-10.5263,1.0359,0;-7.0622,-.9641,0;-9.6603,.5359,0;-7.9282,-.4641,0;-8.7942,.0359,0;.0981,-7.5622,0;-.768,-7.0622,0;-1.5,-4.3301,0;-.5,-2.5981,0;-1,-3.4641,0;.9641,-8.0622,0;-1.866,-2.9641,0;-2.7321,-4.4641,0;-3,-6.9282,0;.366,-3.0981,0;-3.366,-5.5622,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-15.2894,4.7859,0;-15.2894,3.2859,0;-7.6782,8.1029,0;-8.1782,8.9689,0;-7.4952,8.7859,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-13.7404,4.6029,0;-14.2404,5.4689,0;-13.7404,3.4689,0;-14.2404,2.6029,0;-3.8481,-3.3971,0;-3.3481,-2.5311,0;-9.0442,8.4689,0;-8.5442,7.6029,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;-12.8744,5.1029,0;-13.3744,5.9689,0;-12.8744,2.9689,0;-13.3744,2.1029,0;-4.7141,-2.8971,0;-4.2141,-2.0311,0;-9.9103,7.9689,0;-9.4103,7.1029,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;-12.0083,5.6029,0;-12.5083,6.4689,0;-12.0083,2.4689,0;-12.5083,1.6029,0;-5.5801,-2.3971,0;-5.0801,-1.5311,0;-10.7763,7.4689,0;-10.2763,6.6029,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;-11.1423,6.1029,0;-11.6423,6.9689,0;-11.1423,1.9689,0;-11.6423,1.1029,0;-6.4462,-1.8971,0;-5.9462,-1.0311,0;2.433,4.9462,0;1.567,5.4462,0;-10.2763,1.4689,0;-10.7763,.6029,0;-7.3122,-1.3971,0;-6.8122,-.5311,0;-9.4103,.9689,0;-9.9103,.1029,0;-8.1782,-.8971,0;-7.6782,-.0311,0;-8.5442,.4689,0;-9.0442,-.3971,0;.3481,-7.1292,0;-.1519,-7.9952,0;-1.018,-7.4952,0;-.518,-6.6292,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-.567,-3.7141,0;1.3971,-7.8122,0;.9641,-8.5622,0;-1.866,-2.4641,0;.799,-2.8481,0;-3.799,-5.8122,0;
DuplicatesChEBI186490_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186490_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186490_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186490_s0_p0.sdf