CompChem-Database: details for selected entry

ChEBI179026_s0 (95076)

FormulaC42H80NO8P
MW758.07
InChIKeyYIESKSYNEFFZIQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds132
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.43
logP11.576
PSA118.17
MR220
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-501.2838
PM7_Total_Energy_ev-8966.93719
PM7_Electronic_Energy_ev-125082.89229
PM7_Dipole_Debye18.3168
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.191
PM7_LUMO_Energy_ev-0.726
PM7_COSMO_Area_square_ang672.59
PM7_COSMO_Volue_cubic_ang1097.23
PM7_Electron_Affinity_ev0.726
PM7_Ionization_Energy_ev8.191
PM7_Energy_Gap_ev7.465
PM7_Global_Hardness_ev3.7325
PM7_Global_Softness_ev0.2679169457468185
PM7_Chemical_Potential_ev-4.4585
PM7_Electronigativity_ev4.4585
PM7_Back_Donation_Energy_ev-0.933125
PM7_Electrophilicity_ev2.662856296048225
OPENEYE_Name[(2~{R})-3-hexadecanoyloxy-2-[(10~{E},12~{Z})-octadeca-10,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)C=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC/C=C/C=CCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,18,20,40H,6-13,15,17,19,21-39H2,1-5H3
InChI_3D1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,18,20,40H,6-13,15,17,19,21-39H2,1-5H3/p+1/b16-14-,20-18+/t40-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,16,17,22,23,18,27,12,31,3,33,1,35,2,37,4,13,36,19,34,24,32,28,29,30,25,26,20,21,14,15,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;;;;;s3;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16s18;s17;s19;s20;s21;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;s39;s41;s44d47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-5.7679,-11.5263,0;-6,-8.6603,0;2,5.1962,0;7.2224,-19.0263,0;-13.3301,-9.6244,0;-11.9641,-9.2583,0;-13.6962,-8.2583,0;0,1.7321,0;-2,-1.7321,0;-4.9019,-12.0263,0;-5.5,-7.7942,0;1.5,4.3301,0;6.3564,-18.5263,0;.5,2.5981,0;-2.5,-2.5981,0;-4.0359,-12.5263,0;-5,-6.9282,0;1,3.4641,0;5.4904,-18.0263,0;-3,-3.4641,0;-3.1699,-13.0263,0;-4.5,-6.0622,0;4.6244,-17.5263,0;-3.5,-4.3301,0;-2.3038,-13.5263,0;-4,-5.1962,0;3.7583,-17.0263,0;-1.4378,-14.0263,0;2.8923,-16.5263,0;-.5718,-14.5263,0;2.0263,-16.0263,0;.2942,-15.0263,0;1.1603,-15.5263,0;-12.3301,-7.8923,0;-11.8301,-7.0263,0;-6.634,-10.0263,0;-8.366,-9.0263,0;-7.5,-9.5263,0;-12.8301,-8.7583,0;-9.5981,-7.1603,0;-6.634,-12.0263,0;-5.5,-9.5263,0;-10.5981,-8.8923,0;-5.7679,-10.5263,0;-7,-8.6603,0;-10.9641,-7.5263,0;-9.232,-8.5263,0;-10.0981,-8.0263,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;7.4724,-18.5933,0;6.9724,-19.4593,0;7.6555,-19.2763,0;-13.7631,-9.3744,0;-12.8971,-9.8744,0;-13.5801,-10.0574,0;-12.2141,-9.6913,0;-11.7141,-8.8253,0;-11.5311,-9.5083,0;-13.4462,-7.8253,0;-13.9462,-8.6913,0;-14.1292,-8.0083,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-5.1519,-12.4593,0;-4.6519,-11.5933,0;-5.067,-8.0442,0;-5.933,-7.5442,0;1.933,4.0801,0;1.067,4.5801,0;6.1064,-18.9593,0;6.6064,-18.0933,0;.067,2.8481,0;.933,2.3481,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-4.2859,-12.9593,0;-3.7859,-12.0933,0;-4.567,-7.1782,0;-5.433,-6.6782,0;1.433,3.2141,0;.567,3.7141,0;5.2404,-18.4593,0;5.7404,-17.5933,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.4199,-13.4593,0;-2.9199,-12.5933,0;-4.067,-6.3122,0;-4.933,-5.8122,0;4.3744,-17.9593,0;4.8744,-17.0933,0;-3.933,-4.0801,0;-3.067,-4.5801,0;-2.5538,-13.9593,0;-2.0538,-13.0933,0;-3.567,-5.4462,0;-4.433,-4.9462,0;3.5083,-17.4593,0;4.0083,-16.5933,0;-1.1878,-13.5933,0;-1.6878,-14.4593,0;2.6423,-16.9593,0;3.1423,-16.0933,0;-.3218,-14.0933,0;-.8218,-14.9593,0;1.7763,-16.4593,0;2.2763,-15.5933,0;.5442,-14.5933,0;.0442,-15.4593,0;.9103,-15.9593,0;1.4103,-15.0933,0;-12.7631,-7.6423,0;-11.8971,-8.1423,0;-11.5801,-6.5933,0;-12.2631,-6.7763,0;-6.884,-10.4593,0;-6.384,-9.5933,0;-8.616,-9.4593,0;-8.116,-8.5933,0;-7.75,-9.9593,0;
DuplicatesChEBI179026_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179026_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179026_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179026_s0.sdf