CompChem-Database: details for selected entry

ChEBI184672_s0 (99367)

FormulaC48H80O13P2
MW927.1
InChIKeyABHMVWXFQJYJQT-KOJQXOCVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds142
Rotat_Bonds48
Unbranched_Chain21
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP10.4
logP12.1168
PSA214.97
MR256.857
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-704.13267
PM7_Total_Energy_ev-11171.08973
PM7_Electronic_Energy_ev-148782.32641
PM7_Dipole_Debye1.81363
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.373
PM7_LUMO_Energy_ev-0.598
PM7_COSMO_Area_square_ang866.55
PM7_COSMO_Volue_cubic_ang1278.81
PM7_Electron_Affinity_ev0.598
PM7_Ionization_Energy_ev9.373
PM7_Energy_Gap_ev8.775
PM7_Global_Hardness_ev4.3875
PM7_Global_Softness_ev0.22792022792022792
PM7_Chemical_Potential_ev-4.9855
PM7_Electronigativity_ev4.9855
PM7_Back_Donation_Energy_ev-1.096875
PM7_Electrophilicity_ev2.8325025925925926
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C48H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(50)57-43-46(44-60-63(55,56)59-42-45(49)41-58-62(52,53)54)61-48(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,27,29,33,35,45-46,49H,3-4,6,8-10,15-16,21,23,25-26,28,30-32,34,36-44H2,1-2H3,(H,55,56)(H2,52,53,54)/f/h52-53,55H
InChI_3D1S/C48H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(50)57-43-46(44-60-63(55,56)59-42-45(49)41-58-62(52,53)54)61-48(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,27,29,33,35,45-46,49H,3-4,6,8-10,15-16,21,23,25-26,28,30-32,34,36-44H2,1-2H3,(H,55,56)(H2,52,53,54)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t45-,46+/m0/s1
AuxInfo1/1/N:19,20,27,33,13,37,9,34,24,29,7,15,5,11,22,26,3,12,1,16,21,2,30,4,23,35,6,38,8,40,25,42,10,41,14,39,28,36,31,32,45,46,43,44,48,47,17,18,53,49,50,51,54,55,52,56,57,59,61,60,58,62,63/E:(52,53,54)(55,56)/F:19,20,27,33,13,37,9,34,24,29,7,15,5,11,22,26,3,12,1,16,21,2,30,4,23,35,6,38,8,40,25,42,10,41,14,39,28,36,31,32,45,46,43,44,48,47,17,18,53,49,50,54,55,51,56,52,57,59,61,60,58,62,63/E:(52,53)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17s28;s18;s20;s29;s30;s32;s33s34;s35;s36;s38;s39;s40s41;;;;;s43s44;s45s46;d17;d18;;;s48;;;;s17s43;s18s47;s45;s44;s46;d51s54s55s59;d52s56s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s44;s45;s45;s46;s46;s47;s48;s53;s54;s55;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;-3,-1.7321,0;-1.634,4.0981,0;-5,-1.7321,0;.0981,5.0981,0;12.2942,-4.0263,0;11.2942,-2.2942,0;-5.5,-2.5981,0;.0981,6.0981,0;13.2942,-4.0263,0;10.2942,-2.2942,0;2.6962,7.5981,0;5.2942,6.366,0;-4.5,-4.3301,0;15.7942,-8.3564,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-.7679,4.5981,0;11.7942,-3.1602,0;-5,-3.4641,0;.9641,6.5981,0;13.7942,-4.8923,0;9.7942,-1.4282,0;1.8301,7.0981,0;5.7942,5.5,0;15.2942,-7.4904,0;14.2942,-5.7583,0;9.2942,-.5622,0;6.2942,4.634,0;14.7942,-6.6244,0;8.7942,.3039,0;6.7942,3.768,0;8.2942,1.1699,0;7.2942,2.9019,0;7.7942,2.0359,0;4.4282,7.5981,0;6.1603,8.5981,0;5.8923,13.0622,0;6.8923,11.3301,0;5.2942,8.0981,0;6.3923,12.1962,0;2.6962,8.5981,0;4.2942,6.366,0;4.3923,15.6603,0;8.3923,8.7321,0;5.5263,11.6962,0;4.0263,14.2942,0;5.7583,15.2942,0;8.7583,10.0981,0;3.5622,7.0981,0;5.7942,7.2321,0;5.3923,13.9282,0;7.0263,9.0981,0;7.3923,10.4641,0;4.8923,14.7942,0;7.8923,9.5981,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;-2.75,-2.1651,0;-2.067,4.3481,0;-5.25,-1.299,0;.5311,4.8481,0;12.0442,-4.4593,0;11.5442,-1.8612,0;-6,-2.5981,0;-.3349,6.3481,0;13.5442,-3.5933,0;10.0442,-2.7272,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;15.3612,-8.6064,0;16.2272,-8.1064,0;16.0442,-8.7894,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-.5179,4.1651,0;-1.0179,5.0311,0;12.2272,-2.9102,0;11.3612,-3.4102,0;-4.567,-3.2141,0;-5.433,-3.7141,0;1.2141,6.1651,0;.7141,7.0311,0;13.3612,-5.1423,0;14.2272,-4.6423,0;10.2272,-1.1782,0;9.3612,-1.6782,0;1.5801,7.5311,0;2.0801,6.6651,0;5.3612,5.25,0;6.2272,5.75,0;15.7272,-7.2404,0;14.8612,-7.7404,0;13.8612,-6.0083,0;14.7272,-5.5083,0;9.7272,-.3122,0;8.8612,-.8122,0;5.8612,4.384,0;6.7272,4.884,0;15.2272,-6.3744,0;14.3612,-6.8744,0;9.2272,.5539,0;8.3612,.0539,0;6.3612,3.518,0;7.2272,4.018,0;8.7272,1.4199,0;7.8612,.9199,0;6.8612,2.6519,0;7.7272,3.1519,0;8.2272,2.2859,0;7.3612,1.7859,0;4.1782,8.0311,0;4.6782,7.1651,0;6.4103,8.1651,0;5.9103,9.0311,0;6.3253,13.3122,0;5.4593,12.8122,0;6.4593,11.0801,0;7.3253,11.5801,0;5.0442,8.5311,0;6.8253,12.4462,0;5.0933,11.9462,0;3.5933,14.5442,0;6.1913,15.0442,0;9.1913,9.8481,0;
DuplicatesChEBI184672_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184672_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184672_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184672_s0.sdf