CompChem-Database: details for selected entry

ChEBI183983_s0 (98722)

FormulaC33H65NO10P
MW666.85
InChIKeyGHQQYDSARXURNG-GEQHRXRKNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms110
Number_Heavy_Atoms45
Number_Rings0
Number_Bonds109
Rotat_Bonds36
Unbranched_Chain15
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor6
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.99
logP7.5778
PSA155.47
MR179.457
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-480.16471
PM7_Total_Energy_ev-8245.66294
PM7_Electronic_Energy_ev-99357.09155
PM7_Dipole_Debye13.56037
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.408
PM7_LUMO_Energy_ev-3.52
PM7_COSMO_Area_square_ang613.75
PM7_COSMO_Volue_cubic_ang925.31
PM7_Electron_Affinity_ev3.52
PM7_Ionization_Energy_ev12.408
PM7_Energy_Gap_ev8.888
PM7_Global_Hardness_ev4.444
PM7_Global_Softness_ev0.22502250225022502
PM7_Chemical_Potential_ev-7.964
PM7_Electronigativity_ev7.964
PM7_Back_Donation_Energy_ev-1.111
PM7_Electrophilicity_ev7.136059405940594
OPENEYE_Name2-[[(2~{R})-2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESC(=O)(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/p+1/fC33H65NO10P/h35,39H/q+1
InChI_3D1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/p+1/t30-/m1/s1
AuxInfo1/2/N:4,5,6,7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,29,30,31,32,33,1,2,3,34,35,39,36,37,38,40,41,43,44,42,45/E:(2,3,4)(35,36)(39,40)/F:4,5,6,7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,29,30,31,32,33,1,2,3,34,39,35,36,37,40,38,41,43,44,42,45/E:(2,3,4)/CRV:34+1,36-1/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;;s29;;;s31s32;s5s6s7s29;d1;d2;d3;;s1;;s2s31;s3s33;s30;s32;d38s40s43s44;s4;s4;s4;s5;s5;s5;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;s39;s40;/rC:;-6.5981,-8.1603,0;-4,-6.9282,0;-6.5981,-23.1603,0;-3.9019,-14.4904,0;-2.5359,-14.1244,0;-4.2679,-13.1244,0;-.5,-.866,0;-6.5981,-9.1603,0;-3.5,-6.0622,0;-6.5981,-22.1603,0;-1,-1.7321,0;-6.5981,-10.1603,0;-3,-5.1962,0;-6.5981,-21.1603,0;-1.5,-2.5981,0;-6.5981,-11.1603,0;-2.5,-4.3301,0;-6.5981,-20.1603,0;-2,-3.4641,0;-6.5981,-12.1603,0;-6.5981,-19.1603,0;-6.5981,-13.1603,0;-6.5981,-18.1603,0;-6.5981,-14.1603,0;-6.5981,-17.1603,0;-6.5981,-15.1603,0;-6.5981,-16.1603,0;-2.9019,-12.7583,0;-2.4019,-11.8923,0;-4.866,-8.1603,0;-3.134,-9.1603,0;-4,-8.6603,0;-3.4019,-13.6244,0;1,0,0;-7.4641,-7.6603,0;-5,-6.9282,0;-.5359,-10.6603,0;-.5,.866,0;-.9019,-9.2942,0;-5.732,-7.6603,0;-3.5,-7.7942,0;-1.9019,-11.0263,0;-2.2679,-9.6603,0;-1.4019,-10.1603,0;-6.0981,-23.1603,0;-7.0981,-23.1603,0;-6.5981,-23.6603,0;-4.3349,-14.2404,0;-3.4689,-14.7404,0;-4.1519,-14.9234,0;-2.7859,-14.5574,0;-2.2859,-13.6913,0;-2.1029,-14.3744,0;-4.0179,-12.6913,0;-4.5179,-13.5574,0;-4.701,-12.8744,0;-.933,-.616,0;-.067,-1.116,0;-7.0981,-9.1603,0;-6.0981,-9.1603,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-6.0981,-22.1603,0;-7.0981,-22.1603,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7.0981,-10.1603,0;-6.0981,-10.1603,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.0981,-21.1603,0;-7.0981,-21.1603,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7.0981,-11.1603,0;-6.0981,-11.1603,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-6.0981,-20.1603,0;-7.0981,-20.1603,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-7.0981,-12.1603,0;-6.0981,-12.1603,0;-6.0981,-19.1603,0;-7.0981,-19.1603,0;-7.0981,-13.1603,0;-6.0981,-13.1603,0;-6.0981,-18.1603,0;-7.0981,-18.1603,0;-7.0981,-14.1603,0;-6.0981,-14.1603,0;-6.0981,-17.1603,0;-7.0981,-17.1603,0;-7.0981,-15.1603,0;-6.0981,-15.1603,0;-6.0981,-16.1603,0;-7.0981,-16.1603,0;-3.3349,-12.5083,0;-2.4689,-13.0083,0;-1.9689,-12.1423,0;-2.8349,-11.6423,0;-5.116,-8.5933,0;-4.616,-7.7272,0;-2.884,-8.7272,0;-3.384,-9.5933,0;-4.25,-9.0933,0;-.25,1.299,0;-.4019,-9.2942,0;
DuplicatesChEBI183983_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183983_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183983_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183983_s0.sdf