CompChem-Database: details for selected entry

ChEBI188288_s0_p7 (102638)

FormulaC43H75NO10P
MW797.04
InChIKeyCVGUYFZVGSMLAW-VOJKNPTDNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms132
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds131
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.42
logP10.2872
PSA183.11
MR227.221
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-623.17975
PM7_Total_Energy_ev-9615.92843
PM7_Electronic_Energy_ev-120149.00006
PM7_Dipole_Debye23.69386
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.267
PM7_LUMO_Energy_ev2.77
PM7_COSMO_Area_square_ang796.68
PM7_COSMO_Volue_cubic_ang1096
PM7_Electron_Affinity_ev-2.77
PM7_Ionization_Energy_ev6.267
PM7_Energy_Gap_ev9.037
PM7_Global_Hardness_ev4.5185
PM7_Global_Softness_ev0.22131238242779683
PM7_Chemical_Potential_ev-1.7485
PM7_Electronigativity_ev1.7485
PM7_Back_Donation_Energy_ev-1.129625
PM7_Electrophilicity_ev0.33830388956512114
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C43H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,39-40H,3-10,12,14-16,19,22,24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/p-1/fC43H75NO10P/h44H/q-1
InChI_3D1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,39-40H,3-10,12,14-16,19,22,24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/p+1/b13-11-,18-17-,21-20-,25-23-/t39-,40+/m1/s1
AuxInfo1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,38,3,1,14,2,4,16,6,36,8,18,34,24,32,29,30,25,26,19,20,40,41,39,43,42,9,10,11,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s25;s26;s28;s30;s31;s32;s33;s34;s35;s36s37;;;;s11s39;s40s41;s42;d9;d10;d11;;s11;;s9s40;s10s43;s39;s41;d48s50s53s54;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;s43;s44;s44;s44;/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;8,3.4641,0;9.634,5.8301,0;16.5,3.3301,0;-.5,-6.0622,0;9.634,19.8301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;7,3.4641,0;9.634,6.8301,0;-1,-5.1962,0;9.634,18.8301,0;-2,-3.4641,0;4,3.4641,0;6,3.4641,0;9.634,7.8301,0;-1.5,-4.3301,0;9.634,17.8301,0;5,3.4641,0;9.634,8.8301,0;9.634,16.8301,0;9.634,9.8301,0;9.634,15.8301,0;9.634,10.8301,0;9.634,14.8301,0;9.634,11.8301,0;9.634,13.8301,0;9.634,12.8301,0;15.5,4.3301,0;9.5,4.3301,0;11.5,4.3301,0;16.5,4.3301,0;10.5,4.3301,0;17.5,4.3301,0;8.5,2.5981,0;8.768,5.3301,0;15.634,2.8301,0;13.5,5.3301,0;17.366,2.8301,0;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;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.134,19.8301,0;10.134,19.8301,0;9.634,20.3301,0;-.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;3,3.9641,0;3,2.9641,0;7,2.9641,0;7,3.9641,0;9.134,6.8301,0;10.134,6.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.134,18.8301,0;9.134,18.8301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,3.9641,0;4,2.9641,0;6,2.9641,0;6,3.9641,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10.134,17.8301,0;9.134,17.8301,0;5,3.9641,0;5,2.9641,0;9.134,8.8301,0;10.134,8.8301,0;10.134,16.8301,0;9.134,16.8301,0;9.134,9.8301,0;10.134,9.8301,0;10.134,15.8301,0;9.134,15.8301,0;9.134,10.8301,0;10.134,10.8301,0;10.134,14.8301,0;9.134,14.8301,0;9.134,11.8301,0;10.134,11.8301,0;10.134,13.8301,0;9.134,13.8301,0;9.134,12.8301,0;10.134,12.8301,0;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;16.5,4.8301,0;10.5,3.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;
DuplicatesChEBI188288_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188288_s0_p7.sdf