CompChem-Database: details for selected entry

ChEBI187409_s0_p7 (101832)

FormulaC46H81NO10P
MW839.12
InChIKeyWRMIIYGKZNZHOI-WIXLIJCPNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms141
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds140
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.49
logP11.4575
PSA183.11
MR241.642
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-647.9208
PM7_Total_Energy_ev-10065.6572
PM7_Electronic_Energy_ev-142759.91433
PM7_Dipole_Debye17.50847
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.259
PM7_LUMO_Energy_ev2.374
PM7_COSMO_Area_square_ang704.59
PM7_COSMO_Volue_cubic_ang1189.96
PM7_Electron_Affinity_ev-2.374
PM7_Ionization_Energy_ev6.259
PM7_Energy_Gap_ev8.633
PM7_Global_Hardness_ev4.3165
PM7_Global_Softness_ev0.23166917641607784
PM7_Chemical_Potential_ev-1.9425
PM7_Electronigativity_ev1.9425
PM7_Back_Donation_Energy_ev-1.079125
PM7_Electrophilicity_ev0.43707937565156957
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C46H82NO10P/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/h11-14,17-19,23,42-43H,3-10,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/fC46H81NO10P/h47H/q-1
InChI_3D1S/C46H82NO10P/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/h11-14,17-19,23,42-43H,3-10,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p+1/b13-11-,14-12-,19-17-,23-18-/t42-,43+/m1/s1
AuxInfo1/1/N:13,12,23,22,31,30,25,24,17,16,6,5,2,1,15,14,4,3,8,19,27,33,7,37,18,39,26,41,32,40,36,38,34,35,28,29,20,21,43,44,42,46,45,9,10,11,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s12;s13;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s26;s27;s28;s29;s32s34;s33;s35;s37;s38;s39s40;;;;s11s42;s43s44;s45;d9;d10;d11;;s11;;s9s43;s10s46;s42;s44;d51s53s56s57;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;s42;s43;s43;s44;s44;s45;s46;s47;s47;s47;/rC:;8.2224,-14.2942,0;-1,1.7321,0;6.4904,-13.2942,0;-.5,-.866,0;9.0885,-13.7942,0;-2,1.7321,0;5.6244,-13.7942,0;-6,-5.1962,0;-4.768,-7.7942,0;-10.366,-12.4904,0;2,-5.1962,0;13.4186,-16.2942,0;-.5,.866,0;7.3564,-13.7942,0;0,-1.7321,0;9.9545,-14.2942,0;-2.5,.866,0;4.7583,-13.2942,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1.5,-4.3301,0;12.5526,-15.7942,0;.5,-2.5981,0;10.8205,-14.7942,0;-3,0,0;3.8923,-12.7942,0;-5,-3.4641,0;-3.0359,-8.7942,0;1,-3.4641,0;11.6865,-15.2942,0;-3.5,-.866,0;3.0263,-12.2942,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;-4,-1.7321,0;2.1603,-11.7942,0;-1.3038,-9.7942,0;1.2942,-11.2942,0;-.4378,-10.2942,0;.4282,-10.7942,0;-9,-12.1244,0;-6,-6.9282,0;-7,-8.6603,0;-9.5,-12.9904,0;-6.5,-7.7942,0;-10,-13.8564,0;-7,-5.1962,0;-4.768,-6.7942,0;-10.366,-11.4904,0;-7.134,-10.8923,0;-11.2321,-12.9904,0;-8.866,-9.8923,0;-5.5,-6.0622,0;-5.634,-8.2942,0;-8.5,-11.2583,0;-7.5,-9.5263,0;-8,-10.3923,0;.5,0,0;8.2224,-14.7942,0;-.75,2.1651,0;6.4904,-12.7942,0;-1,-.866,0;9.0885,-13.2942,0;-2.25,2.1651,0;5.6244,-14.2942,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.1686,-16.7272,0;13.6686,-15.8612,0;13.8516,-16.5442,0;-.067,1.116,0;-.933,.616,0;7.6064,-13.3612,0;7.1064,-14.2272,0;.433,-1.4821,0;-.433,-1.9821,0;9.7045,-14.7272,0;10.2045,-13.8612,0;-2.067,.616,0;-2.933,1.116,0;4.5083,-13.7272,0;5.0083,-12.8612,0;-5.933,-4.0801,0;-5.067,-4.5801,0;-3.6519,-7.8612,0;-4.1519,-8.7272,0;1.933,-4.0801,0;1.067,-4.5801,0;12.8026,-15.3612,0;12.3026,-16.2272,0;.067,-2.8481,0;.933,-2.3481,0;10.5705,-15.2272,0;11.0705,-14.3612,0;-2.567,-.25,0;-3.433,.25,0;3.6423,-13.2272,0;4.1423,-12.3612,0;-5.433,-3.2141,0;-4.567,-3.7141,0;-2.7859,-8.3612,0;-3.2859,-9.2272,0;1.433,-3.2141,0;.567,-3.7141,0;11.9365,-14.8612,0;11.4365,-15.7272,0;-3.067,-1.116,0;-3.933,-.616,0;2.7763,-12.7272,0;3.2763,-11.8612,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;-3.567,-1.9821,0;-4.433,-1.482,0;1.9103,-12.2272,0;2.4103,-11.3612,0;-1.0538,-9.3612,0;-1.5538,-10.2272,0;1.0442,-11.7272,0;1.5442,-10.8612,0;-.1878,-9.8612,0;-.6878,-10.7272,0;.1782,-11.2272,0;.6782,-10.3612,0;-9.433,-11.8744,0;-8.567,-12.3744,0;-6.433,-6.6782,0;-5.567,-7.1782,0;-6.567,-8.9103,0;-7.433,-8.4103,0;-9.067,-13.2404,0;-6.933,-7.5442,0;-9.567,-14.1064,0;-10.433,-13.6064,0;-10.25,-14.2894,0;
DuplicatesChEBI187409_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187409_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187409_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187409_s0_p7.sdf