CompChem-Database: details for selected entry

ChEBI190197_s0 (104290)

FormulaC39H73O10P
MW732.97
InChIKeyQMKBWBSGJUWDHU-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms123
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds122
Rotat_Bonds42
Unbranched_Chain17
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.63
logP9.8329
PSA158.63
MR205.528
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-617.60964
PM7_Total_Energy_ev-8910.09679
PM7_Electronic_Energy_ev-111224.00524
PM7_Dipole_Debye2.87367
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.568
PM7_LUMO_Energy_ev-0.655
PM7_COSMO_Area_square_ang695.01
PM7_COSMO_Volue_cubic_ang996.48
PM7_Electron_Affinity_ev0.655
PM7_Ionization_Energy_ev9.568
PM7_Energy_Gap_ev8.913
PM7_Global_Hardness_ev4.4565
PM7_Global_Softness_ev0.22439133849433412
PM7_Chemical_Potential_ev-5.1115
PM7_Electronigativity_ev5.1115
PM7_Back_Donation_Energy_ev-1.114125
PM7_Electrophilicity_ev2.931384746998766
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-pentadecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C39H73O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-41H,3-10,12,14-16,19-35H2,1-2H3,(H,44,45)/f/h44H
InChI_3D1S/C39H73O10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-41H,3-10,12,14-16,19-35H2,1-2H3,(H,44,45)/b13-11-,18-17-/t36-,37+/m0/s1
AuxInfo1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,33,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,34,36,35,37,38,39,5,6,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,33,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,34,36,35,37,38,39,5,6,43,44,40,41,45,42,46,48,49,47,50/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29;s30;s31s32;;;;;s34s36;s35s37;d5;d6;;s34;s38;;s5s35;s6s39;s36;s37;d42s45s48s49;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;s39;s43;s44;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8.5981,9.8923,0;-6,8.6603,0;2,-5.1962,0;-8.5981,23.8923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-8.5981,10.8923,0;-5.5,7.7942,0;1.5,-4.3301,0;-8.5981,22.8923,0;.5,-2.5981,0;-3,3.4641,0;-8.5981,11.8923,0;-5,6.9282,0;1,-3.4641,0;-8.5981,21.8923,0;-3.5,4.3301,0;-8.5981,12.8923,0;-4.5,6.0622,0;-8.5981,20.8923,0;-4,5.1962,0;-8.5981,13.8923,0;-8.5981,19.8923,0;-8.5981,14.8923,0;-8.5981,18.8923,0;-8.5981,15.8923,0;-8.5981,17.8923,0;-8.5981,16.8923,0;-1.4019,8.4282,0;-6.866,9.8923,0;-2.4019,10.1603,0;-5.134,10.8923,0;-1.9019,9.2942,0;-6,10.3923,0;-9.4641,9.3923,0;-7,8.6603,0;-2.5359,12.3923,0;-.9019,7.5622,0;-1.0359,9.7942,0;-3.9019,12.7583,0;-7.732,9.3923,0;-5.5,9.5263,0;-2.9019,11.0263,0;-4.268,11.3923,0;-3.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-9.0981,23.8923,0;-8.0981,23.8923,0;-8.5981,24.3923,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-9.0981,10.8923,0;-8.0981,10.8923,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-8.0981,22.8923,0;-9.0981,22.8923,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-9.0981,11.8923,0;-8.0981,11.8923,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-8.0981,21.8923,0;-9.0981,21.8923,0;-3.067,4.5801,0;-3.933,4.0801,0;-9.0981,12.8923,0;-8.0981,12.8923,0;-4.933,5.8122,0;-4.067,6.3122,0;-8.0981,20.8923,0;-9.0981,20.8923,0;-3.567,5.4462,0;-4.433,4.9462,0;-9.0981,13.8923,0;-8.0981,13.8923,0;-8.0981,19.8923,0;-9.0981,19.8923,0;-9.0981,14.8923,0;-8.0981,14.8923,0;-8.0981,18.8923,0;-9.0981,18.8923,0;-9.0981,15.8923,0;-8.0981,15.8923,0;-8.0981,17.8923,0;-9.0981,17.8923,0;-9.0981,16.8923,0;-8.0981,16.8923,0;-1.8349,8.1782,0;-.9689,8.6782,0;-7.116,10.3253,0;-6.616,9.4593,0;-1.9689,10.4103,0;-2.8349,9.9103,0;-4.884,10.4593,0;-5.384,11.3253,0;-2.3349,9.0442,0;-6.25,10.8253,0;-1.1519,7.1292,0;-.6029,9.5442,0;-3.6519,13.1913,0;
DuplicatesChEBI190197_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190197_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190197_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190197_s0.sdf