CompChem-Database: details for selected entry

ChEBI180060_s0_p0 (95988)

FormulaC44H76NO10P
MW810.06
InChIKeyHYSJVOJQELGYMR-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds131
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.8
logP11.8704
PSA181.49
MR230.297
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-556.2194
PM7_Total_Energy_ev-9749.33294
PM7_Electronic_Energy_ev-126440.94074
PM7_Dipole_Debye1.63882
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.514
PM7_LUMO_Energy_ev-0.657
PM7_COSMO_Area_square_ang770.78
PM7_COSMO_Volue_cubic_ang1126.2
PM7_Electron_Affinity_ev0.657
PM7_Ionization_Energy_ev9.514
PM7_Energy_Gap_ev8.857
PM7_Global_Hardness_ev4.4285
PM7_Global_Softness_ev0.2258100937111889
PM7_Chemical_Potential_ev-5.0855
PM7_Electronigativity_ev5.0855
PM7_Back_Donation_Energy_ev-1.107125
PM7_Electrophilicity_ev2.9199853505701703
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCC/C=CC/C=C/CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,26,28,40-41H,3-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,26,28,40-41H,3-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,28-26-/t40-,41+/m1/s1
AuxInfo1/1/N:15,14,26,25,34,33,29,28,21,20,9,8,5,4,18,17,6,2,10,22,1,30,35,16,37,3,39,7,38,19,36,27,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:15,14,26,25,34,33,29,28,21,20,9,8,5,4,18,17,6,2,10,22,1,30,35,16,37,3,39,7,38,19,36,27,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24s27;s25s28;s26s29;s30;s31;s35;s36;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s44;s45;s45;s50;s51;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;8.4904,15.2942,0;6.7583,14.2942,0;-.5,2.5981,0;-3,-1.7321,0;9.3564,14.7942,0;5.8923,14.7942,0;-2.7679,9.7942,0;-3,6.9282,0;-5.0981,2.8301,0;-.5,-6.0622,0;9.3564,9.7942,0;-.5,.866,0;-1.5,-.866,0;7.6244,14.7942,0;-1,3.4641,0;-2.5,-2.5981,0;9.3564,13.7942,0;5.0263,14.2942,0;-1.9019,10.2942,0;-2.5,6.0622,0;-1,-5.1962,0;9.3564,10.7942,0;-1.5,4.3301,0;-2,-3.4641,0;9.3564,12.7942,0;4.1603,13.7942,0;-1.0359,10.7942,0;-2,5.1962,0;-1.5,-4.3301,0;9.3564,11.7942,0;3.2942,13.2942,0;-.1699,11.2942,0;2.4282,12.7942,0;.6962,11.7942,0;1.5622,12.2942,0;-6.0981,4.5622,0;-3.634,8.2942,0;-5.366,7.2942,0;-5.5981,3.6962,0;-4.5,7.7942,0;-6.4641,3.1962,0;-3.634,10.2942,0;-2.5,7.7942,0;-5.5981,1.9641,0;-7.9641,5.7942,0;-4.0981,2.8301,0;-7.5981,7.1603,0;-2.7679,8.7942,0;-4,6.9282,0;-6.5981,5.4282,0;-6.232,6.7942,0;-7.0981,6.2942,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;8.4904,15.7942,0;6.7583,13.7942,0;0,2.5981,0;-3.5,-1.7321,0;9.7894,15.0442,0;5.8923,15.2942,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.8564,9.7942,0;9.8564,9.7942,0;9.3564,9.2942,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;7.8744,14.3612,0;7.3744,15.2272,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;8.8564,13.7942,0;9.8564,13.7942,0;5.2763,13.8612,0;4.7763,14.7272,0;-2.1519,10.7272,0;-1.6519,9.8612,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.8564,10.7942,0;8.8564,10.7942,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;8.8564,12.7942,0;9.8564,12.7942,0;4.4103,13.3612,0;3.9103,14.2272,0;-1.2859,11.2272,0;-.7859,10.3612,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.8564,11.7942,0;8.8564,11.7942,0;3.5442,12.8612,0;3.0442,13.7272,0;-.4199,11.7272,0;.0801,10.8612,0;2.6782,12.3612,0;2.1782,13.2272,0;.4462,12.2272,0;.9462,11.3612,0;1.8122,11.8612,0;1.3122,12.7272,0;-6.5311,4.3122,0;-5.6651,4.8122,0;-3.884,8.7272,0;-3.384,7.8612,0;-5.116,6.8612,0;-5.616,7.7272,0;-5.1651,3.9462,0;-4.75,8.2272,0;-6.4641,2.6962,0;-6.8971,3.4462,0;-3.8481,2.3971,0;-8.0981,7.1603,0;
DuplicatesChEBI180060_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180060_s0_p0.sdf