CompChem-Database: details for selected entry

ChEBI187730_s0_p7 (102133)

FormulaC48H73NO10P
MW855.08
InChIKeyKOIAYCUGSWJEHX-UINCRMSYNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms135
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds134
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.55
logP10.8937
PSA183.11
MR248.412
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-510.51072
PM7_Total_Energy_ev-10199.08116
PM7_Electronic_Energy_ev-145828.41878
PM7_Dipole_Debye29.30495
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.115
PM7_LUMO_Energy_ev2.162
PM7_COSMO_Area_square_ang711.47
PM7_COSMO_Volue_cubic_ang1204.27
PM7_Electron_Affinity_ev-2.162
PM7_Ionization_Energy_ev6.115
PM7_Energy_Gap_ev8.277
PM7_Global_Hardness_ev4.1385
PM7_Global_Softness_ev0.24163344206838228
PM7_Chemical_Potential_ev-1.9765
PM7_Electronigativity_ev1.9765
PM7_Back_Donation_Energy_ev-1.034625
PM7_Electrophilicity_ev0.4719768333937417
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,44-45H,3-4,6,8-10,15-16,21,23,25,30-31,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H73NO10P/h49H/q-1
InChI_3D1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,44-45H,3-4,6,8-10,15-16,21,23,25,30-31,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t44-,45+/m1/s1
AuxInfo1/1/N:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,28,7,6,11,10,32,31,15,14,19,18,36,35,41,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21s35;s22;s25;s36s39;s37;s40s42;;;;s23s44;s45s46;s47;d21;d22;d23;;s23;;s21s45;s22s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s49;s49;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.866,11.9641,0;10.866,13.9641,0;-3,-1.7321,0;2,3.4641,0;10,11.4641,0;11.732,14.4641,0;-5,-1.7321,0;4,3.4641,0;10,9.4641,0;11.732,16.4641,0;-5.5,-2.5981,0;4.5,2.5981,0;9.134,8.9641,0;12.5981,16.9641,0;7.5,2.5981,0;9.134,4.9641,0;16,2.4641,0;-4.5,-4.3301,0;12.5981,21.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,12.9641,0;-4,-1.7321,0;3,3.4641,0;10,10.4641,0;11.732,15.4641,0;-5,-3.4641,0;5.5,2.5981,0;9.134,7.9641,0;12.5981,17.9641,0;6.5,2.5981,0;9.134,5.9641,0;12.5981,20.9641,0;9.134,6.9641,0;12.5981,18.9641,0;12.5981,19.9641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;16,3.4641,0;10,3.4641,0;17,3.4641,0;8,1.7321,0;8.2679,4.4641,0;15.134,1.9641,0;13,4.4641,0;16.866,1.9641,0;13,2.4641,0;8,3.4641,0;10,4.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;11.299,11.7141,0;10.433,14.2141,0;-2.75,-2.1651,0;1.75,3.8971,0;9.567,11.7141,0;12.1651,14.2141,0;-5.25,-1.299,0;4.25,3.8971,0;10.433,9.2141,0;11.299,16.7141,0;-6,-2.5981,0;4.25,2.1651,0;8.701,9.2141,0;13.0311,16.7141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,21.9641,0;13.0981,21.9641,0;12.5981,22.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;10.366,12.9641,0;11.366,12.9641,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;10.5,10.4641,0;9.5,10.4641,0;11.232,15.4641,0;12.232,15.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.0981,0;5.5,2.0981,0;9.634,7.9641,0;8.634,7.9641,0;12.0981,17.9641,0;13.0981,17.9641,0;6.5,2.0981,0;6.5,3.0981,0;8.634,5.9641,0;9.634,5.9641,0;13.0981,20.9641,0;12.0981,20.9641,0;9.634,6.9641,0;8.634,6.9641,0;12.0981,18.9641,0;13.0981,18.9641,0;13.0981,19.9641,0;12.0981,19.9641,0;15,2.9641,0;15,3.9641,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;16,3.9641,0;10,2.9641,0;17,3.9641,0;17,2.9641,0;17.5,3.4641,0;
DuplicatesChEBI187730_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p7.sdf