CompChem-Database: details for selected entry

ChEBI178761_s0 (94855)

FormulaC41H78NO8P
MW744.04
InChIKeyGYFILLBYNRTMGU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds129
Rotat_Bonds40
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.53
logP11.1859
PSA118.17
MR215.193
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-486.8365
PM7_Total_Energy_ev-8817.06196
PM7_Electronic_Energy_ev-106859.71045
PM7_Dipole_Debye16.18748
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.175
PM7_LUMO_Energy_ev-0.701
PM7_COSMO_Area_square_ang779.2
PM7_COSMO_Volue_cubic_ang1077.25
PM7_Electron_Affinity_ev0.701
PM7_Ionization_Energy_ev8.175
PM7_Energy_Gap_ev7.474
PM7_Global_Hardness_ev3.737
PM7_Global_Softness_ev0.2675943270002676
PM7_Chemical_Potential_ev-4.438
PM7_Electronigativity_ev4.438
PM7_Back_Donation_Energy_ev-0.93425
PM7_Electrophilicity_ev2.635248059941129
OPENEYE_Name[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-tridecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3
InChI_3D1S/C41H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-25-17-15-13-11-9-7-2/h14,16,19-20,39H,6-13,15,17-18,21-38H2,1-5H3/p+1/b16-14-,20-19-/t39-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,35,1,36,12,2,4,14,20,25,29,34,33,30,31,26,27,21,22,15,16,37,38,39,40,41,5,6,42,44,45,43,46,47,49,50,48,51/E:(3,4,5)(45,46)/CRV:42+1,45-1/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29s30;s31;s32;s34s35;;s37;;;s39s40;s9s10s11s37;;d5;d6;;s5s39;s6s41;s38;s40;s43d46s49s50;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;12.866,1.9641,0;2,-5.1962,0;12.866,-10.0359,0;20,3.4641,0;19,4.4641,0;19,2.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;12.866,.9641,0;1.5,-4.3301,0;12.866,-9.0359,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;12.866,-.0359,0;1,-3.4641,0;12.866,-8.0359,0;2.5,2.5981,0;6.5,2.5981,0;12.866,-1.0359,0;12.866,-7.0359,0;3.5,2.5981,0;5.5,2.5981,0;12.866,-2.0359,0;12.866,-6.0359,0;4.5,2.5981,0;12.866,-3.0359,0;12.866,-5.0359,0;12.866,-4.0359,0;18,3.4641,0;17,3.4641,0;11,3.4641,0;13,3.4641,0;12,3.4641,0;19,3.4641,0;15,2.4641,0;10,1.7321,0;13.7321,2.4641,0;15,4.4641,0;10,3.4641,0;12,2.4641,0;16,3.4641,0;14,3.4641,0;15,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.366,-10.0359,0;12.366,-10.0359,0;12.866,-10.5359,0;20,3.9641,0;20,2.9641,0;20.5,3.4641,0;19.5,4.4641,0;18.5,4.4641,0;19,4.9641,0;18.5,2.4641,0;19.5,2.4641,0;19,1.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;13.366,.9641,0;12.366,.9641,0;1.933,-4.0801,0;1.067,-4.5801,0;12.366,-9.0359,0;13.366,-9.0359,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;13.366,-.0359,0;12.366,-.0359,0;1.433,-3.2141,0;.567,-3.7141,0;12.366,-8.0359,0;13.366,-8.0359,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;13.366,-1.0359,0;12.366,-1.0359,0;12.366,-7.0359,0;13.366,-7.0359,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;13.366,-2.0359,0;12.366,-2.0359,0;12.366,-6.0359,0;13.366,-6.0359,0;4.5,2.0981,0;4.5,3.0981,0;13.366,-3.0359,0;12.366,-3.0359,0;12.366,-5.0359,0;13.366,-5.0359,0;13.366,-4.0359,0;12.366,-4.0359,0;18,2.9641,0;18,3.9641,0;17,3.9641,0;17,2.9641,0;11,2.9641,0;11,3.9641,0;13,2.9641,0;13,3.9641,0;12,3.9641,0;
DuplicatesChEBI178761_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178761_s0.sdf