CompChem-Database: details for selected entry

ChEBI187358 (101789)

FormulaC45H77O8P
MW777.07
InChIKeySEDWKTZJSXDENV-GMPCDCHFNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds130
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.85
logP13.0703
PSA129.17
MR230.227
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-476.64994
PM7_Total_Energy_ev-9108.73817
PM7_Electronic_Energy_ev-121134.63515
PM7_Dipole_Debye2.03111
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.509
PM7_LUMO_Energy_ev-0.552
PM7_COSMO_Area_square_ang737.92
PM7_COSMO_Volue_cubic_ang1085.6
PM7_Electron_Affinity_ev0.552
PM7_Ionization_Energy_ev9.509
PM7_Energy_Gap_ev8.957
PM7_Global_Hardness_ev4.4785
PM7_Global_Softness_ev0.22328904767221167
PM7_Chemical_Potential_ev-5.0305
PM7_Electronigativity_ev5.0305
PM7_Back_Donation_Energy_ev-1.119625
PM7_Electrophilicity_ev2.8252685329909566
OPENEYE_Name[(1~{R})-1-[[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxymethyl]-2-phosphonooxy-ethyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)O
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI1/C45H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H2,48,49,50)/f/h48-49H
InChI_3D1S/C45H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,28,30,43H,3-10,15-16,21,23,25-27,29,31-42H2,1-2H3,(H2,48,49,50)/b13-11-,14-12-,19-17-,20-18-,24-22-,30-28-/t43-/m1/s1
AuxInfo1/1/N:15,16,27,28,35,36,29,31,21,23,9,11,5,7,18,20,3,8,1,12,17,2,24,4,32,19,38,6,40,10,42,22,41,30,39,37,33,34,25,26,43,44,45,13,14,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:15,16,27,28,35,36,29,31,21,23,9,11,5,7,18,20,3,8,1,12,17,2,24,4,32,19,38,6,40,10,42,22,41,30,39,37,33,34,25,26,43,44,45,13,14,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s22;s23;s24;s25;s26;s27s29;s28s31;s30s34;s32;s33;s38;s39;s40s41;;;s43s44;d13;d14;;;;s13s43;s14s45;s44;d48s49s50s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s42;s43;s43;s44;s44;s45;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;9.5,17.5981,0;9.5,15.5981,0;-3,-1.7321,0;2,3.4641,0;8.634,18.0981,0;10.366,15.0981,0;10.366,5.0981,0;8,3.4641,0;-.5,-6.0622,0;8.634,23.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;9.5,16.5981,0;-2.5,-2.5981,0;3,3.4641,0;8.634,19.0981,0;10.366,14.0981,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;8.634,22.0981,0;-2,-3.4641,0;4,3.4641,0;8.634,20.0981,0;10.366,13.0981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;8.634,21.0981,0;5,3.4641,0;10.366,12.0981,0;10.366,8.0981,0;10.366,11.0981,0;10.366,9.0981,0;10.366,10.0981,0;9.5,3.5981,0;9.5,1.5981,0;9.5,2.5981,0;11.232,4.5981,0;8.5,4.3301,0;9.5,-1.4019,0;10.5,-.4019,0;8.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,.5981,0;9.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;9.933,17.8481,0;9.067,15.3481,0;-3.5,-1.7321,0;1.75,3.8971,0;8.201,17.8481,0;10.799,15.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.134,23.0981,0;8.134,23.0981,0;8.634,23.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;9,16.5981,0;10,16.5981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;9.134,19.0981,0;8.134,19.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;8.134,22.0981,0;9.134,22.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;9.134,20.0981,0;8.134,20.0981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;8.134,21.0981,0;9.134,21.0981,0;5,2.9641,0;5,3.9641,0;9.866,12.0981,0;10.866,12.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,11.0981,0;10.866,11.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,10.0981,0;10.866,10.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;10,2.5981,0;10.75,-.8349,0;8.25,.0311,0;
DuplicatesChEBI187358
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187358.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187358.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187358.sdf