CompChem-Database: details for selected entry

ChEBI187990_s0_p7 (102354)

FormulaC43H79NO10P
MW801.07
InChIKeyBOWXOWPWTSBMCD-IETPWXLPNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms136
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds135
Rotat_Bonds45
Unbranched_Chain18
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.72
logP10.7352
PSA183.11
MR228.169
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-674.55259
PM7_Total_Energy_ev-9671.62013
PM7_Electronic_Energy_ev-119376.14896
PM7_Dipole_Debye14.51536
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.332
PM7_LUMO_Energy_ev2.299
PM7_COSMO_Area_square_ang835.78
PM7_COSMO_Volue_cubic_ang1063.5
PM7_Electron_Affinity_ev-2.299
PM7_Ionization_Energy_ev6.332
PM7_Energy_Gap_ev8.631
PM7_Global_Hardness_ev4.3155
PM7_Global_Softness_ev0.23172285946008575
PM7_Chemical_Potential_ev-2.0165
PM7_Electronigativity_ev2.0165
PM7_Back_Donation_Energy_ev-1.078875
PM7_Electrophilicity_ev0.4711241165565983
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-nonadecanoyloxy-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)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCC/C=CC/C=CCCCCC
InChI1/C43H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40H,3-11,13,15-17,19,21-38,44H2,1-2H3,(H,47,48)(H,49,50)/p-1/fC43H79NO10P/h44H/q-1
InChI_3D1S/C43H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40H,3-11,13,15-17,19,21-38,44H2,1-2H3,(H,47,48)(H,49,50)/p+1/b14-12-,20-18-/t39-,40+/m1/s1
AuxInfo1/1/N:9,8,16,15,22,21,26,17,29,11,31,3,33,1,35,10,37,2,38,4,36,12,34,18,32,23,30,27,28,24,25,19,20,13,14,40,41,39,43,42,5,6,7,44,45,46,47,49,48,50,51,54,53,52,55/E:(47,48)(49,50)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23s24;s25;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;s7s39;s40s41;s42;d5;d6;d7;;s7;;s5s40;s6s43;s39;s41;d48s50s53s54;s1;s2;s3;s4;s8;s8;s8;s9;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;s39;s40;s40;s41;s41;s42;s43;s44;s44;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,-5.1962,0;-4.768,-7.7942,0;-10.366,-12.4904,0;2,-5.1962,0;10.8205,-16.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-5.5,-4.3301,0;-3.9019,-8.2942,0;1.5,-4.3301,0;9.9545,-16.2942,0;.5,-2.5981,0;-3,0,0;-5,-3.4641,0;-3.0359,-8.7942,0;1,-3.4641,0;9.0884,-15.7942,0;-3.5,-.866,0;-4.5,-2.5981,0;-2.1699,-9.2942,0;8.2224,-15.2942,0;-4,-1.7321,0;-1.3038,-9.7942,0;7.3564,-14.7942,0;-.4378,-10.2942,0;6.4904,-14.2942,0;.4282,-10.7942,0;5.6243,-13.7942,0;1.2942,-11.2942,0;4.7583,-13.2942,0;2.1602,-11.7942,0;3.8923,-12.7942,0;3.0263,-12.2942,0;-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;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;11.0705,-16.3612,0;10.5705,-17.2272,0;11.2535,-17.0442,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-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;9.7045,-16.7272,0;10.2045,-15.8612,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-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;8.8384,-16.2272,0;9.3384,-15.3612,0;-3.067,-1.116,0;-3.933,-.616,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-1.9199,-8.8612,0;-2.4199,-9.7272,0;7.9724,-15.7272,0;8.4724,-14.8612,0;-3.567,-1.9821,0;-4.433,-1.482,0;-1.0538,-9.3612,0;-1.5538,-10.2272,0;7.1064,-15.2272,0;7.6064,-14.3612,0;-.1878,-9.8612,0;-.6878,-10.7272,0;6.2404,-14.7272,0;6.7404,-13.8612,0;.6782,-10.3612,0;.1782,-11.2272,0;5.3743,-14.2272,0;5.8743,-13.3612,0;1.5442,-10.8612,0;1.0442,-11.7272,0;4.5083,-13.7272,0;5.0083,-12.8612,0;2.4103,-11.3612,0;1.9102,-12.2272,0;3.6423,-13.2272,0;4.1423,-12.3612,0;3.2763,-11.8612,0;2.7763,-12.7272,0;-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;
DuplicatesChEBI187990_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187990_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187990_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187990_s0_p7.sdf