CompChem-Database: details for selected entry

ChEBI188175_s0_p7 (102530)

FormulaC40H79NO9P
MW749.04
InChIKeyFQGGGDDJZMNTTN-ONGZANNBNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms132
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds131
Rotat_Bonds44
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.53
logP10.4863
PSA166.04
MR214.496
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-658.86002
PM7_Total_Energy_ev-9008.3193
PM7_Electronic_Energy_ev-104289.22481
PM7_Dipole_Debye36.92555
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.183
PM7_LUMO_Energy_ev3.347
PM7_COSMO_Area_square_ang812.82
PM7_COSMO_Volue_cubic_ang1035.38
PM7_Electron_Affinity_ev-3.347
PM7_Ionization_Energy_ev6.183
PM7_Energy_Gap_ev9.53
PM7_Global_Hardness_ev4.765
PM7_Global_Softness_ev0.2098635886673662
PM7_Chemical_Potential_ev-1.418
PM7_Electronigativity_ev1.418
PM7_Back_Donation_Energy_ev-1.19125
PM7_Electrophilicity_ev0.21098887722980064
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-icosoxy-2-tetradecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=O)(CCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C40H80NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h37-38H,3-36,41H2,1-2H3,(H,43,44)(H,45,46)/p-1/fC40H79NO9P/h41H/q-1
InChI_3D1S/C40H80NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h37-38H,3-36,41H2,1-2H3,(H,43,44)(H,45,46)/p+1/t37-,38+/m1/s1
AuxInfo1/1/N:4,3,7,6,10,9,13,12,16,15,19,18,22,21,23,24,25,26,27,28,29,20,30,17,31,14,32,11,33,8,34,5,35,37,38,36,40,39,1,2,41,42,43,45,44,46,48,50,49,47,51/E:(43,44)(45,46)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;;;s2s36;s37s38;s39;d1;d2;;s2;;s1s40;s35s37;s36;s38;d44s46s49s50;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s40;s41;s41;s41;/rC:;-5.6962,3.866,0;-6.5,-11.2583,0;19.0526,-9.2679,0;-.5,-.866,0;-6,-10.3923,0;18.1865,-8.7679,0;-1,-1.7321,0;-5.5,-9.5263,0;17.3205,-8.2679,0;-1.5,-2.5981,0;-5,-8.6603,0;16.4545,-7.7679,0;-2,-3.4641,0;-4.5,-7.7942,0;15.5885,-7.2679,0;-2.5,-4.3301,0;-4,-6.9282,0;14.7224,-6.7679,0;-3,-5.1962,0;-3.5,-6.0622,0;13.8564,-6.2679,0;12.9904,-5.7679,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-4.3301,4.2321,0;.866,1.2321,0;-.866,2.2321,0;-5.1962,4.7321,0;0,1.7321,0;-6.0622,5.2321,0;1,0,0;-5.1962,3,0;-3.0981,2.366,0;-6.6962,3.866,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.4641,3.7321,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;18.8026,-9.701,0;19.3026,-8.8349,0;19.4856,-9.5179,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;18.4365,-8.3349,0;17.9365,-9.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;17.5705,-7.8349,0;17.0705,-8.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;16.7045,-7.3349,0;16.2045,-8.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;15.8385,-6.8349,0;15.3385,-7.701,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;14.4724,-7.201,0;14.9724,-6.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;13.6064,-6.701,0;14.1064,-5.8349,0;12.7404,-6.201,0;13.2404,-5.3349,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.5801,3.799,0;-4.0801,4.6651,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-4.9461,5.1651,0;.25,2.1651,0;-5.8122,5.6651,0;-6.3122,4.799,0;-6.4952,5.4821,0;
DuplicatesChEBI188175_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188175_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188175_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188175_s0_p7.sdf