CompChem-Database: details for selected entry

ChEBI186918_s0 (101395)

FormulaC45H85O10P
MW817.13
InChIKeyKKWNOJYNFAMEKT-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds140
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP13.19
logP12.1735
PSA158.63
MR234.37
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-643.7159
PM7_Total_Energy_ev-9809.53702
PM7_Electronic_Energy_ev-133069.42536
PM7_Dipole_Debye5.8742
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.49
PM7_LUMO_Energy_ev-0.408
PM7_COSMO_Area_square_ang772.06
PM7_COSMO_Volue_cubic_ang1178.93
PM7_Electron_Affinity_ev0.408
PM7_Ionization_Energy_ev9.49
PM7_Energy_Gap_ev9.082
PM7_Global_Hardness_ev4.541
PM7_Global_Softness_ev0.22021581149526537
PM7_Chemical_Potential_ev-4.949
PM7_Electronigativity_ev4.949
PM7_Back_Donation_Energy_ev-1.13525
PM7_Electrophilicity_ev2.696829002422374
OPENEYE_Name[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCCCCCCCC/C=CCCCCCCCC
InChI1/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,42-43,46-47H,3-16,18,21,23-41H2,1-2H3,(H,50,51)/f/h50H
InChI_3D1S/C45H85O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,42-43,46-47H,3-16,18,21,23-41H2,1-2H3,(H,50,51)/b19-17-,22-20-/t42-,43+/m0/s1
AuxInfo1/1/N:7,8,15,16,23,24,31,32,34,38,26,35,18,27,10,19,3,11,4,2,12,1,20,28,9,36,17,39,25,37,33,29,30,21,22,13,14,40,42,41,43,44,45,5,6,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:7,8,15,16,23,24,31,32,34,38,26,35,18,27,10,19,3,11,4,2,12,1,20,28,9,36,17,39,25,37,33,29,30,21,22,13,14,40,42,41,43,44,45,5,6,49,50,46,47,51,48,52,54,55,53,56/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s3;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s30;s26s31;s27;s28;s29;s32s35;s36s37;;;;;s40s42;s41s43;d5;d6;;s40;s44;;s5s41;s6s45;s42;s43;d48s51s54s55;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s49;s50;s51;/rC:;-.5,-.866,0;5.7583,14.2942,0;4.8923,14.7942,0;-3.7679,9.7942,0;-4,6.9282,0;5.7583,6.2942,0;4,-8.6603,0;-.5,.866,0;5.7583,13.2942,0;0,-1.7321,0;4.0263,14.2942,0;-2.9019,10.2942,0;-3.5,6.0622,0;5.7583,7.2942,0;3.5,-7.7942,0;-1,1.7321,0;5.7583,12.2942,0;.5,-2.5981,0;3.1603,13.7942,0;-2.0359,10.7942,0;-3,5.1962,0;5.7583,8.2942,0;3,-6.9282,0;-1.5,2.5981,0;5.7583,11.2942,0;1,-3.4641,0;2.2942,13.2942,0;-1.1699,11.2942,0;-2.5,4.3301,0;5.7583,9.2942,0;2.5,-6.0622,0;-2,3.4641,0;5.7583,10.2942,0;1.5,-4.3301,0;1.4282,12.7942,0;-.3038,11.7942,0;2,-5.1962,0;.5622,12.2942,0;-6.0981,2.8301,0;-4.634,8.2942,0;-7.0981,4.5622,0;-6.366,7.2942,0;-6.5981,3.6962,0;-5.5,7.7942,0;-4.634,10.2942,0;-3.5,7.7942,0;-8.9641,5.7942,0;-5.5981,1.9641,0;-7.4641,3.1962,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-7.5981,5.4282,0;-7.232,6.7942,0;-8.0981,6.2942,0;.5,0,0;-1,-.866,0;6.1913,14.5442,0;4.8923,15.2942,0;5.2583,6.2942,0;6.2583,6.2942,0;5.7583,5.7942,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-.933,.616,0;-.067,1.116,0;5.2583,13.2942,0;6.2583,13.2942,0;.433,-1.4821,0;-.433,-1.9821,0;4.2763,13.8612,0;3.7763,14.7272,0;-3.1519,10.7272,0;-2.6519,9.8612,0;-3.067,6.3122,0;-3.933,5.8122,0;6.2583,7.2942,0;5.2583,7.2942,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;5.2583,12.2942,0;6.2583,12.2942,0;.933,-2.3481,0;.067,-2.8481,0;3.4103,13.3612,0;2.9103,14.2272,0;-2.2859,11.2272,0;-1.7859,10.3612,0;-2.567,5.4462,0;-3.433,4.9462,0;6.2583,8.2942,0;5.2583,8.2942,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;5.2583,11.2942,0;6.2583,11.2942,0;1.433,-3.2141,0;.567,-3.7141,0;2.5442,12.8612,0;2.0442,13.7272,0;-1.4199,11.7272,0;-.9199,10.8612,0;-2.067,4.5801,0;-2.933,4.0801,0;6.2583,9.2942,0;5.2583,9.2942,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;5.2583,10.2942,0;6.2583,10.2942,0;1.933,-4.0801,0;1.067,-4.5801,0;1.6782,12.3612,0;1.1782,13.2272,0;-.5538,12.2272,0;-.0538,11.3612,0;1.567,-5.4462,0;2.433,-4.9462,0;.8122,11.8612,0;.3122,12.7272,0;-5.6651,3.0801,0;-6.5311,2.5801,0;-4.884,8.7272,0;-4.384,7.8612,0;-7.5311,4.3122,0;-6.6651,4.8122,0;-6.116,6.8612,0;-6.616,7.7272,0;-6.1651,3.9462,0;-5.75,8.2272,0;-5.0981,1.9641,0;-7.4641,2.6962,0;-9.0981,7.1603,0;
DuplicatesChEBI186918_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186918_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186918_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186918_s0.sdf