CompChem-Database: details for selected entry

ChEBI186160_s0 (100711)

FormulaC36H65O12P
MW720.88
InChIKeyAAULHHPRBHMMFM-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms114
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds113
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers3
ONatoms12
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP7.3
logP6.8124
PSA195.93
MR192.469
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-657.91345
PM7_Total_Energy_ev-9022.82063
PM7_Electronic_Energy_ev-113505.64506
PM7_Dipole_Debye5.11569
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.49
PM7_LUMO_Energy_ev-0.554
PM7_COSMO_Area_square_ang609.56
PM7_COSMO_Volue_cubic_ang981.66
PM7_Electron_Affinity_ev0.554
PM7_Ionization_Energy_ev9.49
PM7_Energy_Gap_ev8.936
PM7_Global_Hardness_ev4.468
PM7_Global_Softness_ev0.22381378692927484
PM7_Chemical_Potential_ev-5.022
PM7_Electronigativity_ev5.022
PM7_Back_Donation_Energy_ev-1.117
PM7_Electrophilicity_ev2.822346016114593
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILESC(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(CO)O)O)C=O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C36H65O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-35(41)45-30-34(31-47-49(43,44)46-29-33(40)28-38)48-36(42)26-21-18-15-16-19-23-32(39)24-22-27-37/h9-10,22,24,27,32-34,38-40H,2-8,11-21,23,25-26,28-31H2,1H3,(H,43,44)/f/h43H
InChI_3D1S/C36H65O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-35(41)45-30-34(31-47-49(43,44)46-29-33(40)28-38)48-36(42)26-21-18-15-16-19-23-32(39)24-22-27-37/h9-10,22,24,27,32-34,38-40H,2-8,11-21,23,25-26,28-31H2,1H3,(H,43,44)/b10-9-,24-22+/t32-,33+,34-/m1/s1
AuxInfo1/1/N:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,1,29,2,11,12,5,30,32,31,33,34,35,36,6,7,37,41,42,43,38,39,40,44,45,47,48,46,49/E:(43,44)/F:8,13,18,23,25,20,15,10,4,3,9,14,19,24,26,27,21,22,28,16,17,1,29,2,11,12,5,30,32,31,33,34,35,36,6,7,37,41,42,43,38,39,44,40,45,47,48,46,49/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s26;s27;s28;;;;;s2s29;s30s32;s31s33;d5;d6;d7;;s30;s34;s35;;s6s31;s7s36;s32;s33;d40s44s47s48;s1;s2;s3;s4;s5;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;s35;s36;s41;s42;s43;s44;/rC:;-.5,-.866,0;-3.1602,-15.5263,0;-4.0263,-15.0263,0;-.5,.866,0;3.768,-11.5263,0;4,-8.6603,0;-4.0263,-7.0263,0;-2.2942,-15.0263,0;-4.0263,-14.0263,0;2.9019,-12.0263,0;3.5,-7.7942,0;-4.0263,-8.0263,0;-1.4282,-14.5263,0;-4.0263,-13.0263,0;2.0359,-12.5263,0;3,-6.9282,0;-4.0263,-9.0263,0;-.5622,-14.0263,0;-4.0263,-12.0263,0;1.1699,-13.0263,0;2.5,-6.0622,0;-4.0263,-10.0263,0;.3039,-13.5263,0;-4.0263,-11.0263,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;6.0981,-4.5622,0;4.634,-10.0263,0;7.0981,-6.2942,0;6.366,-9.0263,0;0,-1.7321,0;6.5981,-5.4282,0;5.5,-9.5263,0;-1.5,.866,0;4.634,-12.0263,0;3.5,-9.5263,0;8.9641,-7.5263,0;5.5981,-3.6962,0;-.866,-2.2321,0;7.4641,-4.9282,0;8.5981,-8.8923,0;3.768,-10.5263,0;5,-8.6603,0;7.5981,-7.1603,0;7.2321,-8.5263,0;8.0981,-8.0263,0;.5,0,0;-1,-.866,0;-3.1602,-16.0263,0;-4.4593,-15.2763,0;-.25,1.299,0;-3.5263,-7.0263,0;-4.5263,-7.0263,0;-4.0263,-6.5263,0;-2.5442,-14.5933,0;-2.0442,-15.4593,0;-3.5263,-14.0263,0;-4.5263,-14.0263,0;3.1519,-12.4593,0;2.6519,-11.5933,0;3.067,-8.0442,0;3.933,-7.5442,0;-4.5263,-8.0263,0;-3.5263,-8.0263,0;-1.6782,-14.0933,0;-1.1782,-14.9593,0;-3.5263,-13.0263,0;-4.5263,-13.0263,0;2.2859,-12.9593,0;1.7859,-12.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-4.5263,-9.0263,0;-3.5263,-9.0263,0;-.8122,-13.5933,0;-.3122,-14.4593,0;-3.5263,-12.0263,0;-4.5263,-12.0263,0;1.4199,-13.4593,0;.9199,-12.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-4.5263,-10.0263,0;-3.5263,-10.0263,0;.0539,-13.0933,0;.5539,-13.9593,0;-3.5263,-11.0263,0;-4.5263,-11.0263,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;5.6651,-4.8122,0;6.5311,-4.3122,0;4.884,-10.4593,0;4.384,-9.5933,0;7.5311,-6.0442,0;6.6651,-6.5442,0;6.116,-8.5933,0;6.616,-9.4593,0;.433,-1.4821,0;6.1651,-5.6782,0;5.75,-9.9593,0;5.0981,-3.6962,0;-1.299,-1.9821,0;7.4641,-4.4282,0;9.0981,-8.8923,0;
DuplicatesChEBI186160_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186160_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186160_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186160_s0.sdf