CompChem-Database: details for selected entry

ChEBI186931_s0 (101405)

FormulaC34H63O12P
MW694.84
InChIKeyCOLUWGFNUOBYCM-KTSXDLBNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms110
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds109
Rotat_Bonds40
Unbranched_Chain15
Chiral_Centers3
ONatoms12
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP7.37
logP6.2562
PSA195.93
MR183.329
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-669.41511
PM7_Total_Energy_ev-8750.84693
PM7_Electronic_Energy_ev-100786.84662
PM7_Dipole_Debye5.7512
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.02
PM7_LUMO_Energy_ev-0.69
PM7_COSMO_Area_square_ang670.92
PM7_COSMO_Volue_cubic_ang944.91
PM7_Electron_Affinity_ev0.69
PM7_Ionization_Energy_ev10.02
PM7_Energy_Gap_ev9.33
PM7_Global_Hardness_ev4.665
PM7_Global_Softness_ev0.21436227224008575
PM7_Chemical_Potential_ev-5.355
PM7_Electronigativity_ev5.355
PM7_Back_Donation_Energy_ev-1.16625
PM7_Electrophilicity_ev3.0735289389067524
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] hexadecanoate
SMILESC(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)O)C=O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=O)O)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C34H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-33(39)43-28-32(29-45-47(41,42)44-27-31(38)26-36)46-34(40)24-19-16-13-14-17-21-30(37)22-20-25-35/h20,22,25,30-32,36-38H,2-19,21,23-24,26-29H2,1H3,(H,41,42)/f/h41H
InChI_3D1S/C34H63O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-33(39)43-28-32(29-45-47(41,42)44-27-31(38)26-36)46-34(40)24-19-16-13-14-17-21-30(37)22-20-25-35/h20,22,25,30-32,36-38H,2-19,21,23-24,26-29H2,1H3,(H,41,42)/b22-20+/t30-,31+,32-/m1/s1
AuxInfo1/1/N:6,9,12,15,18,20,22,24,23,21,19,16,17,25,13,14,26,10,11,1,27,2,7,8,3,28,30,29,31,32,33,34,4,5,35,39,40,41,36,37,38,42,43,45,46,44,47/E:(41,42)/F:6,9,12,15,18,20,22,24,23,21,19,16,17,25,13,14,26,10,11,1,27,2,7,8,3,28,30,29,31,32,33,34,4,5,35,39,40,41,36,37,42,38,43,45,46,44,47/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22s23;s17;s25;s26;;;;;s2s27;s28s30;s29s31;d3;d4;d5;;s28;s32;s33;;s4s29;s5s34;s30;s31;d38s42s45s46;s1;s2;s3;s6;s6;s6;s7;s7;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;s33;s34;s39;s40;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;3.768,-11.5263,0;4,-8.6603,0;-9.2224,-19.0263,0;2.9019,-12.0263,0;3.5,-7.7942,0;-8.3564,-18.5263,0;2.0359,-12.5263,0;3,-6.9282,0;-7.4904,-18.0263,0;1.1699,-13.0263,0;2.5,-6.0622,0;-6.6244,-17.5263,0;.3038,-13.5263,0;2,-5.1962,0;-5.7583,-17.0263,0;-.5622,-14.0263,0;-4.8923,-16.5263,0;-1.4282,-14.5263,0;-4.0263,-16.0263,0;-2.2942,-15.0263,0;-3.1603,-15.5263,0;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,-1.2321,0;7.4641,-4.9282,0;8.5981,-8.8923,0;3.7679,-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;-.25,1.299,0;-9.4724,-18.5933,0;-8.9724,-19.4593,0;-9.6554,-19.2763,0;3.1519,-12.4593,0;2.6519,-11.5933,0;3.067,-8.0442,0;3.933,-7.5442,0;-8.1064,-18.9593,0;-8.6064,-18.0933,0;2.2859,-12.9593,0;1.7859,-12.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-7.2404,-18.4593,0;-7.7404,-17.5933,0;1.4199,-13.4593,0;.9199,-12.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-6.3744,-17.9593,0;-6.8744,-17.0933,0;.5538,-13.9593,0;.0538,-13.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-5.5083,-17.4593,0;-6.0083,-16.5933,0;-.3122,-14.4593,0;-.8122,-13.5933,0;-4.6423,-16.9593,0;-5.1423,-16.0933,0;-1.1782,-14.9593,0;-1.6782,-14.0933,0;-3.7763,-16.4593,0;-4.2763,-15.5933,0;-2.0442,-15.4593,0;-2.5442,-14.5933,0;-2.9103,-15.9593,0;-3.4103,-15.0933,0;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,-1.9821,0;6.1651,-5.6782,0;5.75,-9.9593,0;5.0981,-3.6962,0;1.299,-1.4821,0;7.4641,-4.4282,0;9.0981,-8.8923,0;
DuplicatesChEBI186931_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186931_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186931_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186931_s0.sdf