CompChem-Database: details for selected entry

ChEBI190213_s0_p7_t0 (104311)

FormulaC51H83NO10P
MW901.19
InChIKeyCTXQTGSTHXXBEI-OUGGLLQONA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms148
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain22
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.16
logP12.512
PSA183.11
MR263.781
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-573.89769
PM7_Total_Energy_ev-10704.83121
PM7_Electronic_Energy_ev-153168.12618
PM7_Dipole_Debye21.15693
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.285
PM7_LUMO_Energy_ev2.149
PM7_COSMO_Area_square_ang851.32
PM7_COSMO_Volue_cubic_ang1260.84
PM7_Electron_Affinity_ev-2.149
PM7_Ionization_Energy_ev6.285
PM7_Energy_Gap_ev8.434
PM7_Global_Hardness_ev4.217
PM7_Global_Softness_ev0.23713540431586436
PM7_Chemical_Potential_ev-2.068
PM7_Electronigativity_ev2.068
PM7_Back_Donation_Energy_ev-1.05425
PM7_Electrophilicity_ev0.5070694806734646
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(3~{E},6~{E},9~{E},12~{E})-docosa-3,6,9,12-tetraenoyl]oxy-3-[(3~{E},6~{E},9~{E},12~{E})-tricosa-3,6,9,12-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CC=CCC=CCC=CCC=CCCCCCCCCC)CC=CCC=CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CC(=O)OC[C@@H](OC(=O)C/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C51H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(53)59-44-47(45-60-63(57,58)61-46-48(52)51(55)56)62-50(54)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h20-23,26-29,32-35,38-41,47-48H,3-19,24-25,30-31,36-37,42-46,52H2,1-2H3,(H,55,56)(H,57,58)/p-1/fC51H83NO10P/h52H/q-1
InChI_3D1S/C51H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(53)59-44-47(45-60-63(57,58)61-46-48(52)51(55)56)62-50(54)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h20-23,26-29,32-35,38-41,47-48H,3-19,24-25,30-31,36-37,42-46,52H2,1-2H3,(H,55,56)(H,57,58)/p+1/b22-20+,23-21+,28-26+,29-27+,34-32+,35-33+,40-38+,41-39+/t47-,48+/m1/s1
AuxInfo1/1/N:21,20,33,32,37,36,41,40,45,44,46,42,43,38,39,35,34,31,30,16,15,12,11,27,26,7,8,3,4,22,23,1,2,5,6,24,25,9,10,13,14,28,29,48,49,47,51,50,17,18,19,52,53,54,55,57,56,58,59,62,61,60,63/E:(55,56)(57,58)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s17;s14s18;s15;s16;s20;s21;s30;s31;s32;s33;s35;s34;s36;s37;s38;s39;s40s42;s41;s43s45;;;;s19s47;s48s49;s50;d17;d18;d19;;s19;;s17s48;s18s51;s47;s49;d56s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;s47;s48;s48;s49;s49;s50;s51;s52;s52;s52;/rC:;-8.366,-9.0981,0;-1,1.7321,0;-8.366,-11.0981,0;-.5,-.866,0;-7.5,-8.5981,0;-.5,2.5981,0;-9.232,-11.5981,0;-2.5,-.866,0;-7.5,-6.5981,0;1.5,2.5981,0;-9.232,-13.5981,0;-3,-1.7321,0;-6.634,-6.0981,0;2,3.4641,0;-10.0981,-14.0981,0;-5,-1.7321,0;-6.634,-4.0981,0;-13.5,-1.5981,0;-10.0981,-23.0981,0;12,3.4641,0;-.5,.866,0;-8.366,-10.0981,0;-1.5,-.866,0;-7.5,-7.5981,0;.5,2.5981,0;-9.232,-12.5981,0;-4,-1.7321,0;-6.634,-5.0981,0;3,3.4641,0;-10.0981,-15.0981,0;-10.0981,-22.0981,0;11,3.4641,0;4,3.4641,0;-10.0981,-16.0981,0;-10.0981,-21.0981,0;10,3.4641,0;-10.0981,-17.0981,0;5,3.4641,0;-10.0981,-20.0981,0;9,3.4641,0;-10.0981,-18.0981,0;6,3.4641,0;-10.0981,-19.0981,0;8,3.4641,0;7,3.4641,0;-12.5,-2.5981,0;-6.5,-2.5981,0;-8.5,-2.5981,0;-13.5,-2.5981,0;-7.5,-2.5981,0;-14.5,-2.5981,0;-5.5,-.866,0;-5.7679,-3.5981,0;-12.634,-1.0981,0;-10.5,-3.5981,0;-14.366,-1.0981,0;-10.5,-1.5981,0;-5.5,-2.5981,0;-7.5,-3.5981,0;-11.5,-2.5981,0;-9.5,-2.5981,0;-10.5,-2.5981,0;.5,0,0;-8.799,-8.8481,0;-1.5,1.7321,0;-7.933,-11.3481,0;-.25,-1.299,0;-7.067,-8.8481,0;-.75,3.0311,0;-9.6651,-11.3481,0;-2.75,-.433,0;-7.933,-6.3481,0;1.75,2.1651,0;-8.799,-13.8481,0;-2.75,-2.1651,0;-6.201,-6.3481,0;1.75,3.8971,0;-10.5311,-13.8481,0;-9.5981,-23.0981,0;-10.5981,-23.0981,0;-10.0981,-23.5981,0;12,2.9641,0;12,3.9641,0;12.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-7.866,-10.0981,0;-8.866,-10.0981,0;-1.5,-.366,0;-1.5,-1.366,0;-8,-7.5981,0;-7,-7.5981,0;.5,2.0981,0;.5,3.0981,0;-8.732,-12.5981,0;-9.732,-12.5981,0;-4,-1.2321,0;-4,-2.2321,0;-7.134,-5.0981,0;-6.134,-5.0981,0;3,2.9641,0;3,3.9641,0;-9.5981,-15.0981,0;-10.5981,-15.0981,0;-10.5981,-22.0981,0;-9.5981,-22.0981,0;11,3.9641,0;11,2.9641,0;4,2.9641,0;4,3.9641,0;-9.5981,-16.0981,0;-10.5981,-16.0981,0;-10.5981,-21.0981,0;-9.5981,-21.0981,0;10,3.9641,0;10,2.9641,0;-9.5981,-17.0981,0;-10.5981,-17.0981,0;5,2.9641,0;5,3.9641,0;-10.5981,-20.0981,0;-9.5981,-20.0981,0;9,3.9641,0;9,2.9641,0;-9.5981,-18.0981,0;-10.5981,-18.0981,0;6,2.9641,0;6,3.9641,0;-10.5981,-19.0981,0;-9.5981,-19.0981,0;8,3.9641,0;8,2.9641,0;7,2.9641,0;7,3.9641,0;-12.5,-2.0981,0;-12.5,-3.0981,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-13.5,-3.0981,0;-7.5,-2.0981,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-15,-2.5981,0;
DuplicatesChEBI190213_s0_p7_t0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190213_s0_p7_t0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190213_s0_p7_t0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190213_s0_p7_t0.sdf