CompChem-Database: details for selected entry

ChEBI178646_s0 (94754)

FormulaC40H75O10P
MW747
InChIKeyJTULAXYBNAJYCW-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds125
Rotat_Bonds43
Unbranched_Chain16
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-612.91231
PM7_Total_Energy_ev-9059.78113
PM7_Electronic_Energy_ev-109566.98087
PM7_Dipole_Debye5.32154
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.629
PM7_LUMO_Energy_ev-0.547
PM7_COSMO_Area_square_ang757.81
PM7_COSMO_Volue_cubic_ang1033.05
PM7_Electron_Affinity_ev0.547
PM7_Ionization_Energy_ev9.629
PM7_Energy_Gap_ev9.082
PM7_Global_Hardness_ev4.541
PM7_Global_Softness_ev0.22021581149526537
PM7_Chemical_Potential_ev-5.088
PM7_Electronigativity_ev5.088
PM7_Back_Donation_Energy_ev-1.13525
PM7_Electrophilicity_ev2.850445276370843
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-ethyl] heptadecanoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C40H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,37-38,41-42H,3-8,10,12-14,16,18-36H2,1-2H3,(H,45,46)/f/h45H
InChI_3D1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,37-38,41-42H,3-8,10,12-14,16,18-36H2,1-2H3,(H,45,46)/b11-9-,17-15-/t37-,38+/m0/s1
AuxInfo1/1/N:7,8,14,15,16,20,10,24,3,27,1,29,9,31,2,33,4,34,11,32,17,30,21,28,25,26,22,23,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,43,46,47,49,50,48,51/E:(45,46)/F:7,8,14,15,16,20,10,24,3,27,1,29,9,31,2,33,4,34,11,32,17,30,21,28,25,26,22,23,18,19,12,13,35,37,36,38,39,40,5,6,44,45,41,42,46,43,47,49,50,48,51/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12;s13;s15;s17;s18;s19;s20;s21s22;s23;s24;s26;s27;s28;s29;s30;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;-2,1.7321,0;-6,-5.1962,0;-4.768,-7.7942,0;1.5,-4.3301,0;9.0884,-15.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1,-3.4641,0;8.2224,-15.2942,0;.5,-2.5981,0;-3,0,0;-5,-3.4641,0;-3.0359,-8.7942,0;7.3564,-14.7942,0;-3.5,-.866,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;6.4904,-14.2942,0;-4,-1.7321,0;-1.3038,-9.7942,0;5.6243,-13.7942,0;-.4378,-10.2942,0;4.7583,-13.2942,0;.4282,-10.7942,0;3.8923,-12.7942,0;1.2942,-11.2942,0;3.0263,-12.2942,0;2.1602,-11.7942,0;-4.5359,-12.3923,0;-6,-6.9282,0;-6.268,-11.3923,0;-7,-8.6603,0;-5.4019,-11.8923,0;-6.5,-7.7942,0;-7,-5.1962,0;-4.768,-6.7942,0;-8.5,-11.2583,0;-3.6699,-12.8923,0;-5.9019,-12.7583,0;-8.866,-9.8923,0;-5.5,-6.0622,0;-5.634,-8.2942,0;-7.134,-10.8923,0;-7.5,-9.5263,0;-8,-10.3923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;9.3384,-15.3612,0;8.8384,-16.2272,0;9.5215,-16.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-3.6519,-7.8612,0;-4.1519,-8.7272,0;1.433,-3.2141,0;.567,-3.7141,0;7.9724,-15.7272,0;8.4724,-14.8612,0;.933,-2.3481,0;.067,-2.8481,0;-2.567,-.25,0;-3.433,.25,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-2.7859,-8.3612,0;-3.2859,-9.2272,0;7.1064,-15.2272,0;7.6064,-14.3612,0;-3.067,-1.116,0;-3.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;6.2404,-14.7272,0;6.7404,-13.8612,0;-3.567,-1.9821,0;-4.433,-1.482,0;-1.0538,-9.3612,0;-1.5538,-10.2272,0;5.3743,-14.2272,0;5.8743,-13.3612,0;-.1878,-9.8612,0;-.6878,-10.7272,0;4.5083,-13.7272,0;5.0083,-12.8612,0;.6782,-10.3612,0;.1782,-11.2272,0;3.6423,-13.2272,0;4.1423,-12.3612,0;1.5442,-10.8612,0;1.0442,-11.7272,0;2.7763,-12.7272,0;3.2763,-11.8612,0;2.4103,-11.3612,0;1.9102,-12.2272,0;-4.2859,-11.9593,0;-4.7859,-12.8253,0;-6.433,-6.6782,0;-5.567,-7.1782,0;-6.518,-11.8253,0;-6.018,-10.9593,0;-6.567,-8.9103,0;-7.433,-8.4103,0;-5.1519,-11.4593,0;-6.933,-7.5442,0;-3.2369,-12.6423,0;-5.6519,-13.1913,0;-9.299,-10.1423,0;
DuplicatesChEBI178646_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178646_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178646_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178646_s0.sdf