CompChem-Database: details for selected entry

ChEBI188052_s0_p7 (102419)

FormulaC45H81NO10P
MW827.11
InChIKeyYKDCPXHSKQVKAN-RDHDHHICNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms140
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds139
Rotat_Bonds46
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.06
logP11.2914
PSA183.11
MR237.309
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-663.05774
PM7_Total_Energy_ev-9943.46496
PM7_Electronic_Energy_ev-136851.90055
PM7_Dipole_Debye10.80871
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.042
PM7_LUMO_Energy_ev2.639
PM7_COSMO_Area_square_ang760.8
PM7_COSMO_Volue_cubic_ang1165.04
PM7_Electron_Affinity_ev-2.639
PM7_Ionization_Energy_ev6.042
PM7_Energy_Gap_ev8.681
PM7_Global_Hardness_ev4.3405
PM7_Global_Softness_ev0.23038820412394886
PM7_Chemical_Potential_ev-1.7015
PM7_Electronigativity_ev1.7015
PM7_Back_Donation_Energy_ev-1.085125
PM7_Electrophilicity_ev0.3334987040663518
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-nonadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])CC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41-42H,3-10,12,14-16,18,20-22,24,26-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H81NO10P/h46H/q-1
InChI_3D1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,41-42H,3-10,12,14-16,18,20-22,24,26-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b13-11-,19-17-,25-23-/t41-,42+/m1/s1
AuxInfo1/1/N:10,11,18,19,24,25,20,29,14,31,5,33,3,35,12,37,1,39,2,40,13,38,4,36,6,34,15,32,21,30,26,27,28,22,23,16,17,42,43,41,45,44,7,8,9,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s10;s11;s14;s15;s16;s17;s18s20;s19;s21;s22;s23s26;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s9s41;s42s43;s44;d7;d8;d9;;s9;;s7s42;s8s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;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;s45;s46;s46;s46;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;-12.5,5.134,0;4.5,2.5981,0;-12.366,-21.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-20.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-19.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-18.366,0;-12.366,-7.366,0;-12.366,-17.366,0;-12.366,-8.366,0;-12.366,-16.366,0;-12.366,-9.366,0;-12.366,-15.366,0;-12.366,-10.366,0;-12.366,-14.366,0;-12.366,-11.366,0;-12.366,-13.366,0;-12.366,-12.366,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,5.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-13,4.2679,0;-10.5,2.134,0;-13,6,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-21.366,0;-11.866,-21.366,0;-12.366,-21.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.866,-20.366,0;-12.866,-20.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.866,-19.366,0;-12.866,-19.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-18.366,0;-12.866,-18.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-17.366,0;-12.866,-17.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-16.366,0;-12.866,-16.366,0;-12.866,-9.366,0;-11.866,-9.366,0;-11.866,-15.366,0;-12.866,-15.366,0;-12.866,-10.366,0;-11.866,-10.366,0;-11.866,-14.366,0;-12.866,-14.366,0;-12.866,-11.366,0;-11.866,-11.366,0;-11.866,-13.366,0;-12.866,-13.366,0;-12.866,-12.366,0;-11.866,-12.366,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-11,5.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;
DuplicatesChEBI188052_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188052_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188052_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188052_s0_p7.sdf