CompChem-Database: details for selected entry

ChEBI187231_s0 (101671)

FormulaC40H73O10P
MW744.98
InChIKeyHTKSHFXCKKXOLW-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms124
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds123
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
XLogP10.47
logP9.999
PSA158.63
MR209.861
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-586.43667
PM7_Total_Energy_ev-9031.95886
PM7_Electronic_Energy_ev-114906.59071
PM7_Dipole_Debye2.6182
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.285
PM7_LUMO_Energy_ev-0.493
PM7_COSMO_Area_square_ang721.18
PM7_COSMO_Volue_cubic_ang1035.97
PM7_Electron_Affinity_ev0.493
PM7_Ionization_Energy_ev9.285
PM7_Energy_Gap_ev8.792
PM7_Global_Hardness_ev4.396
PM7_Global_Softness_ev0.22747952684258416
PM7_Chemical_Potential_ev-4.889
PM7_Electronigativity_ev4.889
PM7_Back_Donation_Energy_ev-1.099
PM7_Electrophilicity_ev2.7186443357597816
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-hexadecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI1/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37-38,41-42H,3-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37-38,41-42H,3-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,45,46)/b13-11-,18-17-,23-21-/t37-,38+/m0/s1
AuxInfo1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,34,2,1,33,11,3,31,5,29,13,27,19,25,21,22,15,16,35,37,36,38,39,40,7,8,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,34,2,1,33,11,3,31,5,29,13,27,19,25,21,22,15,16,35,37,36,38,39,40,7,8,44,45,41,42,46,43,47,49,50,48,51/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;;;;;s35s37;s36s38;d7;d8;;s35;s39;;s7s36;s8s40;s37;s38;d43s46s49s50;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-3.2679,8.6603,0;-.5,-6.0622,0;9.7224,16.1603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-2.4019,9.1603,0;-1,-5.1962,0;8.8564,15.6603,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5359,9.6603,0;-1.5,-4.3301,0;7.9904,15.1603,0;-.6699,10.1603,0;7.1244,14.6603,0;.1962,10.6603,0;6.2583,14.1603,0;1.0622,11.1603,0;5.3923,13.6603,0;1.9282,11.6603,0;4.5263,13.1603,0;2.7942,12.1603,0;3.6603,12.6603,0;-3.0359,13.2583,0;-4.5,7.7942,0;-4.7679,12.2583,0;-5.5,9.5263,0;-3.9019,12.7583,0;-5,8.6603,0;-5.5,6.0622,0;-3.2679,7.6603,0;-7,12.1244,0;-2.1699,13.7583,0;-4.4019,13.6244,0;-7.366,10.7583,0;-4,6.9282,0;-4.134,9.1603,0;-5.634,11.7583,0;-6,10.3923,0;-6.5,11.2583,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.9724,15.7272,0;9.4724,16.5933,0;10.1554,16.4103,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-2.1519,8.7272,0;-2.6519,9.5933,0;-1.433,-5.4462,0;-.567,-4.9462,0;8.6064,16.0933,0;9.1064,15.2272,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.2859,9.2272,0;-1.7859,10.0933,0;-1.933,-4.5801,0;-1.067,-4.0801,0;7.7404,15.5933,0;8.2404,14.7272,0;-.4199,9.7272,0;-.9199,10.5933,0;6.8744,15.0933,0;7.3744,14.2272,0;.4462,10.2272,0;-.0538,11.0933,0;6.0083,14.5933,0;6.5083,13.7272,0;1.3122,10.7272,0;.8122,11.5933,0;5.1423,14.0933,0;5.6423,13.2272,0;2.1782,11.2272,0;1.6782,12.0933,0;4.2763,13.5933,0;4.7763,12.7272,0;3.0442,11.7272,0;2.5442,12.5933,0;3.4103,13.0933,0;3.9103,12.2272,0;-2.7859,12.8253,0;-3.2859,13.6913,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.0179,12.6913,0;-4.5179,11.8253,0;-5.067,9.7763,0;-5.933,9.2763,0;-3.6519,12.3253,0;-5.433,8.4103,0;-1.7369,13.5083,0;-4.1519,14.0574,0;-7.799,11.0083,0;
DuplicatesChEBI187231_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187231_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187231_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187231_s0.sdf