CompChem-Database: details for selected entry

ChEBI187409_s0_p0 (101831)

FormulaC46H82NO10P
MW840.13
InChIKeyWRMIIYGKZNZHOI-CBLWPEHYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds139
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.44
logP12.8746
PSA181.49
MR240.385
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-598.45294
PM7_Total_Energy_ev-10076.93936
PM7_Electronic_Energy_ev-144452.89121
PM7_Dipole_Debye2.1884
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.608
PM7_LUMO_Energy_ev-0.769
PM7_COSMO_Area_square_ang695.99
PM7_COSMO_Volue_cubic_ang1155.17
PM7_Electron_Affinity_ev0.769
PM7_Ionization_Energy_ev9.608
PM7_Energy_Gap_ev8.839
PM7_Global_Hardness_ev4.4195
PM7_Global_Softness_ev0.2262699400384659
PM7_Chemical_Potential_ev-5.1885
PM7_Electronigativity_ev5.1885
PM7_Back_Donation_Energy_ev-1.104875
PM7_Electrophilicity_ev3.0456536090055435
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,42-43H,3-10,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/f/h50,52H
InChI_3D1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,42-43H,3-10,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,23-18-/t42-,43+/m1/s1
AuxInfo1/1/N:13,12,23,22,31,30,25,24,17,16,6,5,2,1,15,14,4,3,8,19,27,33,7,37,18,39,26,41,32,40,36,38,34,35,28,29,20,21,43,44,42,46,45,9,10,11,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:13,12,23,22,31,30,25,24,17,16,6,5,2,1,15,14,4,3,8,19,27,33,7,37,18,39,26,41,32,40,36,38,34,35,28,29,20,21,43,44,42,46,45,9,10,11,47,48,49,52,50,53,51,54,57,56,55,58/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s12;s13;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s26;s27;s28;s29;s32s34;s33;s35;s37;s38;s39s40;;;;s11s42;s43s44;s45;d9;d10;d11;;s11;;s9s43;s10s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;s44;s45;s46;s47;s47;s52;s53;/rC:;10,-14.2679,0;-1,1.7321,0;10,-12.2679,0;-.5,-.866,0;10.866,-14.7679,0;-.5,2.5981,0;9.134,-11.7679,0;7.5,2.5981,0;9.134,.2321,0;12,-1.2679,0;2,-5.1962,0;10.866,-19.7679,0;-.5,.866,0;10,-13.2679,0;0,-1.7321,0;10.866,-15.7679,0;.5,2.5981,0;9.134,-10.7679,0;6.5,2.5981,0;9.134,-.7679,0;1.5,-4.3301,0;10.866,-18.7679,0;.5,-2.5981,0;10.866,-16.7679,0;1.5,2.5981,0;9.134,-9.7679,0;5.5,2.5981,0;9.134,-1.7679,0;1,-3.4641,0;10.866,-17.7679,0;2.5,2.5981,0;9.134,-8.7679,0;4.5,2.5981,0;9.134,-2.7679,0;3.5,2.5981,0;9.134,-7.7679,0;9.134,-3.7679,0;9.134,-6.7679,0;9.134,-4.7679,0;9.134,-5.7679,0;13,-.2679,0;9,1.7321,0;11,1.7321,0;13,-1.2679,0;10,1.7321,0;13,-2.2679,0;8,3.4641,0;8.268,.7321,0;11.5,-2.134,0;14,1.7321,0;11.5,-.4019,0;13,2.7321,0;8,1.7321,0;10,.7321,0;13,.7321,0;12,1.7321,0;13,1.7321,0;.5,0,0;9.567,-14.5179,0;-1.5,1.7321,0;10.433,-12.0179,0;-1,-.866,0;11.299,-14.5179,0;-.75,3.0311,0;8.701,-12.0179,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,-19.7679,0;11.366,-19.7679,0;10.866,-20.2679,0;-.067,1.116,0;-.933,.616,0;10.5,-13.2679,0;9.5,-13.2679,0;.433,-1.4821,0;-.433,-1.9821,0;10.366,-15.7679,0;11.366,-15.7679,0;.5,2.0981,0;.5,3.0981,0;9.634,-10.7679,0;8.634,-10.7679,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;11.366,-18.7679,0;10.366,-18.7679,0;.067,-2.8481,0;.933,-2.3481,0;10.366,-16.7679,0;11.366,-16.7679,0;1.5,2.0981,0;1.5,3.0981,0;9.634,-9.7679,0;8.634,-9.7679,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;11.366,-17.7679,0;10.366,-17.7679,0;2.5,2.0981,0;2.5,3.0981,0;9.634,-8.7679,0;8.634,-8.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;3.5,2.0981,0;3.5,3.0981,0;9.634,-7.7679,0;8.634,-7.7679,0;8.634,-3.7679,0;9.634,-3.7679,0;9.634,-6.7679,0;8.634,-6.7679,0;8.634,-4.7679,0;9.634,-4.7679,0;9.634,-5.7679,0;8.634,-5.7679,0;13.5,-.2679,0;12.5,-.2679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;13.5,-1.2679,0;10,2.2321,0;12.567,-2.5179,0;13.433,-2.5179,0;11,-.4019,0;13.433,2.9821,0;
DuplicatesChEBI187409_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187409_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187409_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187409_s0_p0.sdf