CompChem-Database: details for selected entry

ChEBI187462_s0_p7 (101888)

FormulaC46H73NO10P
MW831.06
InChIKeyJMNUGZOCGHFAKL-NSZAWALZNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms133
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds132
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP6.87
logP10.5615
PSA183.11
MR239.746
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-552.60814
PM7_Total_Energy_ev-9954.80836
PM7_Electronic_Energy_ev-138619.13871
PM7_Dipole_Debye26.04517
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.003
PM7_LUMO_Energy_ev2.1
PM7_COSMO_Area_square_ang721.72
PM7_COSMO_Volue_cubic_ang1164.08
PM7_Electron_Affinity_ev-2.1
PM7_Ionization_Energy_ev6.003
PM7_Energy_Gap_ev8.103
PM7_Global_Hardness_ev4.0515
PM7_Global_Softness_ev0.2468221646303838
PM7_Chemical_Potential_ev-1.9515
PM7_Electronigativity_ev1.9515
PM7_Back_Donation_Energy_ev-1.012875
PM7_Electrophilicity_ev0.4699928730099963
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=C/CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26-29,42-43H,3-5,7,9-10,15-16,20,24-25,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/fC46H73NO10P/h47H/q-1
InChI_3D1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-23,26-29,42-43H,3-5,7,9-10,15-16,20,24-25,30-41,47H2,1-2H3,(H,50,51)(H,52,53)/p+1/b8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t42-,43+/m1/s1
AuxInfo1/1/N:21,20,34,28,40,13,36,9,30,24,15,5,11,1,26,22,7,2,3,23,4,8,6,27,25,12,10,16,14,31,29,37,35,41,38,39,32,33,43,44,42,46,45,17,18,19,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s2;s3s4;s5s9;s6s10;s7s11;s8s12;s13s20;s14;s15;s16;s17;s18;s21;s29;s30;s31;s32s35;s33;s34s36;s37s39;;;;s19s42;s43s44;s45;d17;d18;d19;;s19;;s17s43;s18s46;s42;s44;d51s53s56s57;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;s46;s47;s47;s47;/rC:;-1,1.7321,0;3.3923,-13.9282,0;1.6603,-12.9282,0;-.5,-.866,0;-2,1.7321,0;4.2583,-13.4282,0;1.6603,-11.9282,0;.5,-2.5981,0;-3,0,0;5.9904,-14.4282,0;-.0718,-10.9282,0;0,-3.4641,0;-4,0,0;6.8564,-13.9282,0;-.0718,-9.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-10.866,-11.6244,0;-2,-3.4641,0;11.1865,-16.4282,0;-.5,.866,0;2.5263,-13.4282,0;0,-1.7321,0;-2.5,.866,0;5.1244,-13.9282,0;.7942,-11.4282,0;-1,-3.4641,0;-4.5,-.866,0;7.7224,-14.4282,0;-.9378,-9.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;10.3205,-15.9282,0;-5,-1.7321,0;8.5885,-14.9282,0;-1.8038,-8.9282,0;-5.5,-2.5981,0;-3.5359,-7.9282,0;9.4545,-15.4282,0;-2.6699,-8.4282,0;-9.5,-11.2583,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-10,-12.1244,0;-7,-6.9282,0;-10.5,-12.9904,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-10.866,-10.6244,0;-7.634,-10.0263,0;-11.7321,-12.1244,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-9,-10.3923,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;3.3923,-14.4282,0;1.2272,-13.1782,0;-1,-.866,0;-2.25,2.1651,0;4.2583,-12.9282,0;2.0933,-11.6782,0;1,-2.5981,0;-2.75,-.433,0;5.9904,-14.9282,0;-.5048,-11.1782,0;.25,-3.8971,0;-4.25,.433,0;6.8564,-13.4282,0;.3612,-9.6782,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10.9365,-16.8612,0;11.4365,-15.9952,0;11.6195,-16.6782,0;-.067,1.116,0;-.933,.616,0;2.2763,-13.8612,0;2.7763,-12.9952,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;4.8744,-14.3612,0;5.3744,-13.4952,0;.5442,-11.8612,0;1.0442,-10.9952,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;7.4724,-14.8612,0;7.9724,-13.9952,0;-1.1878,-9.8612,0;-.6878,-8.9952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;10.5705,-15.4952,0;10.0705,-16.3612,0;-4.567,-1.9821,0;-5.433,-1.482,0;8.3385,-15.3612,0;8.8385,-14.4952,0;-2.0538,-9.3612,0;-1.5538,-8.4952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;-3.2859,-7.4952,0;-3.7859,-8.3612,0;9.7045,-14.9952,0;9.2045,-15.8612,0;-2.9199,-8.8612,0;-2.4199,-7.9952,0;-9.933,-11.0083,0;-9.067,-11.5083,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-9.567,-12.3744,0;-7.433,-6.6782,0;-10.067,-13.2404,0;-10.933,-12.7404,0;-10.75,-13.4234,0;
DuplicatesChEBI187462_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187462_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187462_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187462_s0_p7.sdf