CompChem-Database: details for selected entry

ChEBI192926_s0_p7 (106420)

FormulaC48H85NO9P
MW851.17
InChIKeyMLVSZWFNAGJHGB-PPGHUSJQNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms146
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds145
Rotat_Bonds47
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.89
logP12.8347
PSA166.04
MR250.582
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-587.96435
PM7_Total_Energy_ev-10069.27709
PM7_Electronic_Energy_ev-143330.49879
PM7_Dipole_Debye17.07376
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.389
PM7_LUMO_Energy_ev2.759
PM7_COSMO_Area_square_ang812.32
PM7_COSMO_Volue_cubic_ang1194.39
PM7_Electron_Affinity_ev-2.759
PM7_Ionization_Energy_ev6.389
PM7_Energy_Gap_ev9.148
PM7_Global_Hardness_ev4.574
PM7_Global_Softness_ev0.2186270222999563
PM7_Chemical_Potential_ev-1.815
PM7_Electronigativity_ev1.815
PM7_Back_Donation_Energy_ev-1.1435
PM7_Electrophilicity_ev0.36010330126803675
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-icos-1-enoxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C48H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,41,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-44,49H2,1-2H3,(H,51,52)(H,53,54)/p-1/fC48H85NO9P/h49H/q-1
InChI_3D1S/C48H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,41,45-46H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-44,49H2,1-2H3,(H,51,52)(H,53,54)/p+1/b13-11-,19-17-,24-23-,30-28-,41-39-/t45-,46+/m1/s1
AuxInfo1/1/N:13,14,22,23,28,29,24,32,18,34,7,36,5,38,16,40,3,42,1,43,15,41,2,4,39,17,37,6,35,8,33,19,31,25,26,30,20,27,9,21,10,45,46,44,48,47,11,12,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s13;s14;s18;s19;s20;s21;s22s24;s23;s25s27;s26;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;;s12s44;s45s46;s47;d11;d12;;s12;;s10s45;s11s48;s44;s46;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;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;-3,-1.7321,0;2,3.4641,0;10.366,6.0981,0;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;25.9545,15.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;11.232,6.5981,0;7,3.4641,0;-1,-5.1962,0;25.0884,14.5981,0;-2,-3.4641,0;4,3.4641,0;12.0981,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;24.2224,14.0981,0;5,3.4641,0;12.9641,7.5981,0;23.3564,13.5981,0;13.8301,8.0981,0;22.4904,13.0981,0;14.6961,8.5981,0;21.6243,12.5981,0;15.5622,9.0981,0;20.7583,12.0981,0;16.4282,9.5981,0;19.8923,11.5981,0;17.2942,10.0981,0;19.0263,11.0981,0;18.1602,10.5981,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,-3.4019,0;9.5,2.5981,0;9.5,-4.4019,0;8.5,4.3301,0;11,-2.5359,0;8.5,-.4019,0;11,-4.2679,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;9.933,6.3481,0;10.799,4.8481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;26.2045,14.6651,0;25.7045,15.5311,0;26.3875,15.3481,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;11.482,6.1651,0;10.982,7.0311,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;24.8384,15.0311,0;25.3384,14.1651,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;12.3481,6.6651,0;11.8481,7.5311,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;23.9724,14.5311,0;24.4724,13.6651,0;5,2.9641,0;5,3.9641,0;13.2141,7.1651,0;12.7141,8.0311,0;23.1064,14.0311,0;23.6064,13.1651,0;14.0801,7.6651,0;13.5801,8.5311,0;22.2404,13.5311,0;22.7404,12.6651,0;14.9461,8.1651,0;14.4461,9.0311,0;21.3743,13.0311,0;21.8743,12.1651,0;15.8122,8.6651,0;15.3122,9.5311,0;20.5083,12.5311,0;21.0083,11.6651,0;16.6782,9.1651,0;16.1782,10.0311,0;19.6423,12.0311,0;20.1423,11.1651,0;17.5442,9.6651,0;17.0442,10.5311,0;18.7763,11.5311,0;19.2763,10.6651,0;18.4102,10.1651,0;17.9102,11.0311,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;9,-3.4019,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;
DuplicatesChEBI192926_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192926_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192926_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192926_s0_p7.sdf