CompChem-Database: details for selected entry

ChEBI44699_s0 (13422)

FormulaC45H91NO8P
MW805.19
InChIKeyKWHAREAUZBVBDS-SZEOYCQSNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms146
Number_Heavy_Atoms55
Number_Rings0
Number_Bonds145
Rotat_Bonds46
Unbranched_Chain24
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.89
logP13.1943
PSA118.17
MR235.369
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-461.57324
PM7_Total_Energy_ev-9481.37474
PM7_Electronic_Energy_ev-133165.29726
PM7_Dipole_Debye16.46993
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.277
PM7_LUMO_Energy_ev-3.613
PM7_COSMO_Area_square_ang840.2
PM7_COSMO_Volue_cubic_ang1178.91
PM7_Electron_Affinity_ev3.613
PM7_Ionization_Energy_ev12.277
PM7_Energy_Gap_ev8.664
PM7_Global_Hardness_ev4.332
PM7_Global_Softness_ev0.23084025854108955
PM7_Chemical_Potential_ev-7.945
PM7_Electronigativity_ev7.945
PM7_Back_Donation_Energy_ev-1.083
PM7_Electrophilicity_ev7.28566770544783
OPENEYE_Name2-[[(2~{R})-3-dodecanoyloxy-2-pentacosanoyloxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESC(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCC
InChI1/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/p+1/fC45H91NO8P/h49H/q+1
InChI_3D1S/C45H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-15-13-11-9-7-2/h43H,6-42H2,1-5H3/p+1/t43-/m1/s1
AuxInfo1/1/N:4,3,5,6,7,11,10,15,14,19,18,23,22,27,26,29,31,33,35,37,39,40,38,36,34,32,30,28,24,25,20,21,16,17,12,13,8,9,41,42,43,44,45,1,2,46,47,48,49,50,51,53,54,52,55/E:(3,4,5)(49,50)/F:4,3,5,6,7,11,10,15,14,19,18,23,22,27,26,29,31,33,35,37,39,40,38,36,34,32,30,28,24,25,20,21,16,17,12,13,8,9,41,42,43,44,45,1,2,46,47,48,50,49,51,53,54,52,55/E:(3,4,5)/CRV:46+1,50-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s24;s23;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;s43s44;s5s6s7s41;d1;d2;;;s1s43;s2s45;s42;s44;d49s50s53s54;s3;s3;s3;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s50;/rC:;-1.634,2.366,0;-5.5,-9.5263,0;-1.634,26.366,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-1.634,3.366,0;-5,-8.6603,0;-1.634,25.366,0;-1,-1.7321,0;-1.634,4.366,0;-4.5,-7.7942,0;-1.634,24.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-4,-6.9282,0;-1.634,23.366,0;-2,-3.4641,0;-1.634,6.366,0;-3.5,-6.0622,0;-1.634,22.366,0;-2.5,-4.3301,0;-1.634,7.366,0;-3,-5.1962,0;-1.634,21.366,0;-1.634,8.366,0;-1.634,20.366,0;-1.634,9.366,0;-1.634,19.366,0;-1.634,10.366,0;-1.634,18.366,0;-1.634,11.366,0;-1.634,17.366,0;-1.634,12.366,0;-1.634,16.366,0;-1.634,13.366,0;-1.634,15.366,0;-1.634,14.366,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-5.5,-3.134,0;1,0,0;-.7679,1.866,0;-6.5,.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-5.5,.866,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-1.134,26.366,0;-2.134,26.366,0;-1.634,26.866,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.134,25.366,0;-1.134,25.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.134,24.366,0;-1.134,24.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.134,5.366,0;-2.134,5.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-2.134,23.366,0;-1.134,23.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.134,22.366,0;-1.134,22.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.134,7.366,0;-2.134,7.366,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.134,21.366,0;-1.134,21.366,0;-1.134,8.366,0;-2.134,8.366,0;-2.134,20.366,0;-1.134,20.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,19.366,0;-1.134,19.366,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,18.366,0;-1.134,18.366,0;-1.134,11.366,0;-2.134,11.366,0;-2.134,17.366,0;-1.134,17.366,0;-1.134,12.366,0;-2.134,12.366,0;-2.134,16.366,0;-1.134,16.366,0;-1.134,13.366,0;-2.134,13.366,0;-2.134,15.366,0;-1.134,15.366,0;-1.134,14.366,0;-2.134,14.366,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-5.933,2.116,0;
DuplicatesChEBI44699_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44699_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44699_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44699_s0.sdf