CompChem-Database: details for selected entry

ChEBI189610_s0_p7 (103806)

FormulaC42H74NO8P
MW752.02
InChIKeyKNOOTSNCDVJBRP-ZGQWZVPSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms52
Number_Rings0
Number_Bonds126
Rotat_Bonds40
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.1
logP10.61
PSA145.81
MR220.168
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-452.89677
PM7_Total_Energy_ev-8884.83154
PM7_Electronic_Energy_ev-119954.73835
PM7_Dipole_Debye8.68498
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.275
PM7_LUMO_Energy_ev0.545
PM7_COSMO_Area_square_ang689.21
PM7_COSMO_Volue_cubic_ang1069.48
PM7_Electron_Affinity_ev-0.545
PM7_Ionization_Energy_ev9.275
PM7_Energy_Gap_ev9.82
PM7_Global_Hardness_ev4.91
PM7_Global_Softness_ev0.20366598778004075
PM7_Chemical_Potential_ev-4.365
PM7_Electronigativity_ev4.365
PM7_Back_Donation_Energy_ev-1.2275
PM7_Electrophilicity_ev1.9402469450101834
OPENEYE_Name2-azaniumylethyl [(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(~{Z})-pentadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCC
Canonical_SMILESCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C42H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23,25,40H,3-10,15-16,19,22,24,26-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23,25,40H,3-10,15-16,19,22,24,26-39,43H2,1-2H3,(H,46,47)/p+1/b13-11-,14-12-,18-17-,21-20-,25-23-/t40-/m1/s1
AuxInfo1/1/N:13,14,24,25,32,33,26,28,18,20,7,9,5,10,16,21,3,1,15,2,4,17,6,29,8,19,35,27,37,34,36,30,31,22,23,38,39,40,41,42,11,12,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s19;s20;s21;s22;s23;s24s26;s25s28;s27s30;s29;s31;s35s36;;s38;;;s40s41;s38;d11;d12;;;s11s40;s12s42;s39;s41;d46s47s50s51;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;s43;s43;s43;/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;10.5,14.3301,0;9.634,13.8301,0;8,3.4641,0;9.634,5.8301,0;-.5,-6.0622,0;10.5,19.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.5,15.3301,0;9.634,12.8301,0;7,3.4641,0;9.634,6.8301,0;-1,-5.1962,0;10.5,18.3301,0;-2,-3.4641,0;4,3.4641,0;10.5,16.3301,0;9.634,11.8301,0;6,3.4641,0;9.634,7.8301,0;-1.5,-4.3301,0;10.5,17.3301,0;5,3.4641,0;9.634,10.8301,0;9.634,8.8301,0;9.634,9.8301,0;16.5,4.3301,0;15.5,4.3301,0;9.5,4.3301,0;11.5,4.3301,0;10.5,4.3301,0;17.5,4.3301,0;8.5,2.5981,0;8.7679,5.3301,0;13.5,5.3301,0;13.5,3.3301,0;8.5,4.3301,0;10.5,5.3301,0;14.5,4.3301,0;12.5,4.3301,0;13.5,4.3301,0;.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;10.933,14.0801,0;9.201,14.0801,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,19.3301,0;11,19.3301,0;10.5,19.8301,0;-.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;10,15.3301,0;11,15.3301,0;10.134,12.8301,0;9.134,12.8301,0;7,3.9641,0;7,2.9641,0;9.134,6.8301,0;10.134,6.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;11,18.3301,0;10,18.3301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,16.3301,0;11,16.3301,0;10.134,11.8301,0;9.134,11.8301,0;6,3.9641,0;6,2.9641,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11,17.3301,0;10,17.3301,0;5,2.9641,0;5,3.9641,0;10.134,10.8301,0;9.134,10.8301,0;9.134,8.8301,0;10.134,8.8301,0;10.134,9.8301,0;9.134,9.8301,0;16.5,4.8301,0;16.5,3.8301,0;15.5,3.8301,0;15.5,4.8301,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;10.5,3.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;
DuplicatesChEBI189610_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189610_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189610_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189610_s0_p7.sdf