CompChem-Database: details for selected entry

ChEBI179024_s0 (95075)

FormulaC42H80NO8P
MW758.07
InChIKeyBJKWDKQJEMVIKS-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-488.83243
PM7_Total_Energy_ev-8966.60575
PM7_Electronic_Energy_ev-121606.41553
PM7_Dipole_Debye20.16846
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.909
PM7_LUMO_Energy_ev-1.506
PM7_COSMO_Area_square_ang715.33
PM7_COSMO_Volue_cubic_ang1115.88
PM7_Electron_Affinity_ev1.506
PM7_Ionization_Energy_ev7.909
PM7_Energy_Gap_ev6.403
PM7_Global_Hardness_ev3.2015
PM7_Global_Softness_ev0.31235358425737936
PM7_Chemical_Potential_ev-4.7075
PM7_Electronigativity_ev4.7075
PM7_Back_Donation_Energy_ev-0.800375
PM7_Electrophilicity_ev3.4609645869123846
OPENEYE_Name[(2~{R})-3-hexadecanoyloxy-2-[(9~{E},11~{Z})-octadeca-9,11-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCC)C=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/C=CCCCCCC)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/h16,18,20-21,40H,6-15,17,19,22-39H2,1-5H3
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/h16,18,20-21,40H,6-15,17,19,22-39H2,1-5H3/p+1/b18-16-,21-20+/t40-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,16,17,22,23,24,28,18,31,12,33,3,35,1,37,2,4,36,13,34,19,32,25,30,29,26,27,20,21,14,15,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/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;s16;s17;s18s22;s19;s20;s21;s23;s25s27;s26;s28;s30;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;0,-1.7321,0;10.366,-.0981,0;8,-1.732,0;2.5,6.0622,0;10.366,14.9019,0;9.5,-10.5981,0;10.5,-9.5981,0;8.5,-9.5981,0;0,1.7321,0;1,-1.7321,0;10.366,.9019,0;7,-1.732,0;2,5.1962,0;10.366,13.9019,0;.5,2.5981,0;2,-1.7321,0;10.366,1.9019,0;6,-1.732,0;1.5,4.3301,0;10.366,12.9019,0;1,3.4641,0;3,-1.7321,0;10.366,2.9019,0;5,-1.732,0;10.366,11.9019,0;4,-1.7321,0;10.366,3.9019,0;10.366,10.9019,0;10.366,4.9019,0;10.366,9.9019,0;10.366,5.9019,0;10.366,8.9019,0;10.366,6.9019,0;10.366,7.9019,0;9.5,-8.5981,0;9.5,-7.5981,0;9.5,-1.5981,0;9.5,-3.5981,0;9.5,-2.5981,0;9.5,-9.5981,0;8.5,-5.5981,0;11.232,-.5981,0;8.5,-.866,0;10.5,-5.5981,0;9.5,-.5981,0;8.5,-2.5981,0;9.5,-6.5981,0;9.5,-4.5981,0;9.5,-5.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;10.866,14.9019,0;9.866,14.9019,0;10.366,15.4019,0;9,-10.5981,0;10,-10.5981,0;9.5,-11.0981,0;10.5,-10.0981,0;10.5,-9.0981,0;11,-9.5981,0;8.5,-9.0981,0;8.5,-10.0981,0;8,-9.5981,0;-.433,1.9821,0;.433,1.4821,0;1,-2.2321,0;1,-1.2321,0;10.866,.9019,0;9.866,.9019,0;7,-1.232,0;7,-2.232,0;2.433,4.9462,0;1.567,5.4462,0;9.866,13.9019,0;10.866,13.9019,0;.067,2.8481,0;.933,2.3481,0;2,-2.2321,0;2,-1.2321,0;10.866,1.9019,0;9.866,1.9019,0;6,-1.232,0;6,-2.232,0;1.933,4.0801,0;1.067,4.5801,0;9.866,12.9019,0;10.866,12.9019,0;.567,3.7141,0;1.433,3.2141,0;3,-2.2321,0;3,-1.2321,0;10.866,2.9019,0;9.866,2.9019,0;5,-1.232,0;5,-2.232,0;9.866,11.9019,0;10.866,11.9019,0;4,-2.2321,0;4,-1.2321,0;10.866,3.9019,0;9.866,3.9019,0;9.866,10.9019,0;10.866,10.9019,0;10.866,4.9019,0;9.866,4.9019,0;9.866,9.9019,0;10.866,9.9019,0;10.866,5.9019,0;9.866,5.9019,0;9.866,8.9019,0;10.866,8.9019,0;10.866,6.9019,0;9.866,6.9019,0;9.866,7.9019,0;10.866,7.9019,0;9,-8.5981,0;10,-8.5981,0;10,-7.5981,0;9,-7.5981,0;10,-1.5981,0;9,-1.5981,0;9,-3.5981,0;10,-3.5981,0;10,-2.5981,0;
DuplicatesChEBI179024_s0;ChEBI179025_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179024_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179024_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179024_s0.sdf