CompChem-Database: details for selected entry

ChEBI180868_s0_p7 (96649)

FormulaC41H80NO7P
MW730.06
InChIKeyXJRBLUARQNXNQS-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds130
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.63
logP11.7129
PSA128.74
MR216.583
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-479.92811
PM7_Total_Energy_ev-8549.5494
PM7_Electronic_Energy_ev-114511.3959
PM7_Dipole_Debye10.21717
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.683
PM7_LUMO_Energy_ev0.756
PM7_COSMO_Area_square_ang690.7
PM7_COSMO_Volue_cubic_ang1058.72
PM7_Electron_Affinity_ev-0.756
PM7_Ionization_Energy_ev8.683
PM7_Energy_Gap_ev9.439
PM7_Global_Hardness_ev4.7195
PM7_Global_Softness_ev0.2118868524208073
PM7_Chemical_Potential_ev-3.9635
PM7_Electronigativity_ev3.9635
PM7_Back_Donation_Energy_ev-1.179875
PM7_Electrophilicity_ev1.6643004820425893
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]-3-octadecanoyloxy-propyl] phosphate
SMILESC(=CCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O/C=CCCCCCCCC/C=CCCCCCC
InChI1/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33,36,40H,3-12,14,16-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h42H
InChI_3D1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33,36,40H,3-12,14,16-32,34-35,37-39,42H2,1-2H3,(H,44,45)/p+1/b15-13-,36-33-/t40-/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,20,24,14,28,8,30,1,32,2,34,9,36,15,35,21,33,25,31,26,29,22,27,16,23,10,17,3,11,37,4,38,39,40,41,5,42,43,44,45,46,47,48,49,50/E:(44,45)/F:m/E:m/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s18;s15;s16;s17;s19;s21;s22s25;s23;s24;s27;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d5;;;s4s41;s5s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s6;s6;s6;s7;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;s39;s40;s40;s41;s42;s42;s42;/rC:;-.5,-.866,0;4,-8.6603,0;3.5,-9.5263,0;.9019,-10.7583,0;-3,5.1962,0;-13.8205,-2.2583,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;.0359,-10.2583,0;-2.5,4.3301,0;-12.9545,-2.7583,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;-.8301,-9.7583,0;-2,3.4641,0;-12.0885,-3.2583,0;-1.5,2.5981,0;1,-3.4641,0;2.5,-6.0622,0;-1.6962,-9.2583,0;-11.2224,-3.7583,0;1.5,-4.3301,0;2,-5.1962,0;-2.5622,-8.7583,0;-10.3564,-4.2583,0;-3.4282,-8.2583,0;-9.4904,-4.7583,0;-4.2942,-7.7583,0;-8.6244,-5.2583,0;-5.1603,-7.2583,0;-7.7583,-5.7583,0;-6.0263,-6.7583,0;-6.8923,-6.2583,0;8.6961,-14.2583,0;7.8301,-13.7583,0;2.634,-10.7583,0;4.366,-11.7583,0;3.5,-11.2583,0;9.5622,-14.7583,0;.9019,-11.7583,0;6.5981,-11.8923,0;5.5981,-13.6244,0;4,-10.3923,0;1.7679,-10.2583,0;6.9641,-13.2583,0;5.232,-12.2583,0;6.0981,-12.7583,0;.5,0,0;-1,-.866,0;4.5,-8.6603,0;3,-9.5263,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-14.0705,-2.6913,0;-13.5705,-1.8253,0;-14.2535,-2.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-.2141,-10.6913,0;.2859,-9.8253,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.7045,-2.3253,0;-13.2045,-3.1913,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.0801,-10.1913,0;-.5801,-9.3253,0;-2.433,3.2141,0;-1.567,3.7141,0;-11.8385,-2.8253,0;-12.3385,-3.6913,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.9462,-9.6913,0;-1.4462,-8.8253,0;-10.9724,-3.3253,0;-11.4724,-4.1913,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.8122,-9.1913,0;-2.3122,-8.3253,0;-10.1064,-3.8253,0;-10.6064,-4.6913,0;-3.6782,-8.6913,0;-3.1782,-7.8253,0;-9.2404,-4.3253,0;-9.7404,-5.1913,0;-4.5442,-8.1913,0;-4.0442,-7.3253,0;-8.3744,-4.8253,0;-8.8744,-5.6913,0;-5.4103,-7.6913,0;-4.9103,-6.8253,0;-7.5083,-5.3253,0;-8.0083,-6.1913,0;-6.2763,-7.1913,0;-5.7763,-6.3253,0;-6.6423,-5.8253,0;-7.1423,-6.6913,0;8.9461,-13.8253,0;8.4461,-14.6913,0;7.5801,-14.1913,0;8.0801,-13.3253,0;2.384,-11.1913,0;2.884,-10.3253,0;4.616,-11.3253,0;4.116,-12.1913,0;3.25,-11.6913,0;9.8122,-14.3253,0;9.3122,-15.1913,0;9.9952,-15.0083,0;
DuplicatesChEBI180868_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180868_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180868_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180868_s0_p7.sdf