CompChem-Database: details for selected entry

ChEBI178647_s0 (94755)

FormulaC40H75O10P
MW747
InChIKeyQCIOOOJSQZHOGG-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds125
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.13
logP10.223
PSA158.63
MR210.335
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-617.67107
PM7_Total_Energy_ev-9059.82034
PM7_Electronic_Energy_ev-113944.52185
PM7_Dipole_Debye6.97177
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.581
PM7_LUMO_Energy_ev-0.29
PM7_COSMO_Area_square_ang706.42
PM7_COSMO_Volue_cubic_ang1025.93
PM7_Electron_Affinity_ev0.29
PM7_Ionization_Energy_ev9.581
PM7_Energy_Gap_ev9.291
PM7_Global_Hardness_ev4.6455
PM7_Global_Softness_ev0.2152620815843289
PM7_Chemical_Potential_ev-4.9355
PM7_Electronigativity_ev4.9355
PM7_Back_Donation_Energy_ev-1.161375
PM7_Electrophilicity_ev2.621801770530621
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tetradecanoyloxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C40H75O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,37-38,41-42H,3-10,12,14-15,18-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D1S/C40H75O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-21-14-12-10-8-6-4-2/h11,13,16-17,37-38,41-42H,3-10,12,14-15,18-36H2,1-2H3,(H,45,46)/b13-11-,17-16-/t37-,38+/m0/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,29,3,32,1,34,9,2,4,11,17,22,33,26,30,31,27,28,23,24,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:7,8,14,15,20,21,16,25,10,29,3,32,1,34,9,2,4,11,17,22,33,26,30,31,27,28,23,24,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,46,43,47,49,50,48,51/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s27;s28;s29;s31;s32s33;;;;;s35s37;s36s38;d5;d6;;s35;s39;;s5s36;s6s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;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;s40;s44;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9.5,2.5981,0;11.134,.2321,0;2,-5.1962,0;11.134,-12.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;8.5,2.5981,0;11.134,-.7679,0;1.5,-4.3301,0;11.134,-11.7679,0;.5,-2.5981,0;1.5,2.5981,0;7.5,2.5981,0;11.134,-1.7679,0;1,-3.4641,0;11.134,-10.7679,0;2.5,2.5981,0;6.5,2.5981,0;11.134,-2.7679,0;11.134,-9.7679,0;3.5,2.5981,0;5.5,2.5981,0;11.134,-3.7679,0;11.134,-8.7679,0;4.5,2.5981,0;11.134,-4.7679,0;11.134,-7.7679,0;11.134,-5.7679,0;11.134,-6.7679,0;15,-2.2679,0;11,1.7321,0;15,-.2679,0;13,1.7321,0;15,-1.2679,0;12,1.7321,0;10,3.4641,0;10.268,.7321,0;16,1.7321,0;15,-3.2679,0;16,-1.2679,0;15,2.7321,0;10,1.7321,0;12,.7321,0;15,.7321,0;14,1.7321,0;15,1.7321,0;.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;10.634,-12.7679,0;11.634,-12.7679,0;11.134,-13.2679,0;-.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;10.634,-.7679,0;11.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;11.634,-11.7679,0;10.634,-11.7679,0;.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;10.634,-1.7679,0;11.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;11.634,-10.7679,0;10.634,-10.7679,0;2.5,2.0981,0;2.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;10.634,-2.7679,0;11.634,-2.7679,0;11.634,-9.7679,0;10.634,-9.7679,0;3.5,2.0981,0;3.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;10.634,-3.7679,0;11.634,-3.7679,0;11.634,-8.7679,0;10.634,-8.7679,0;4.5,2.0981,0;4.5,3.0981,0;10.634,-4.7679,0;11.634,-4.7679,0;11.634,-7.7679,0;10.634,-7.7679,0;10.634,-5.7679,0;11.634,-5.7679,0;11.634,-6.7679,0;10.634,-6.7679,0;14.5,-2.2679,0;15.5,-2.2679,0;11,2.2321,0;11,1.2321,0;15.5,-.2679,0;14.5,-.2679,0;13,1.2321,0;13,2.2321,0;14.5,-1.2679,0;12,2.2321,0;14.567,-3.5179,0;16.25,-1.701,0;15.433,2.9821,0;
DuplicatesChEBI178647_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178647_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178647_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178647_s0.sdf