CompChem-Database: details for selected entry

ChEBI180062_s0_p7 (95993)

FormulaC44H75NO10P
MW809.05
InChIKeyQSBIVQFRJXNBTQ-KHBJPTFFNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms133
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds132
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.85
logP10.4533
PSA183.11
MR231.554
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-605.33316
PM7_Total_Energy_ev-9737.9481
PM7_Electronic_Energy_ev-131278.74698
PM7_Dipole_Debye13.76868
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.157
PM7_LUMO_Energy_ev2.711
PM7_COSMO_Area_square_ang735.6
PM7_COSMO_Volue_cubic_ang1090.35
PM7_Electron_Affinity_ev-2.711
PM7_Ionization_Energy_ev6.157
PM7_Energy_Gap_ev8.868
PM7_Global_Hardness_ev4.434
PM7_Global_Softness_ev0.2255299954894001
PM7_Chemical_Potential_ev-1.723
PM7_Electronigativity_ev1.723
PM7_Back_Donation_Energy_ev-1.1085
PM7_Electrophilicity_ev0.3347687189896256
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCC=CCCCCCC
Canonical_SMILESCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,40-41H,3-10,12,15,19,22-23,26-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H75NO10P/h45H/q-1
InChI_3D1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,40-41H,3-10,12,15,19,22-23,26-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b13-11-,16-14-,18-17-,21-20-,25-24-/t40-,41+/m1/s1
AuxInfo1/1/N:14,15,25,26,33,34,27,36,19,29,7,21,5,9,17,10,3,1,16,2,4,18,22,6,8,30,20,37,28,39,35,38,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s31;s29s34;s30;s32;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s44;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;10.5,14.3301,0;9.634,13.8301,0;8,3.4641,0;9.634,5.8301,0;16.5,3.3301,0;-.5,-6.0622,0;10.5,20.3301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.5,15.3301,0;9.634,12.8301,0;7,3.4641,0;9.634,6.8301,0;-1,-5.1962,0;10.5,19.3301,0;-2,-3.4641,0;4,3.4641,0;10.5,16.3301,0;9.634,11.8301,0;6,3.4641,0;9.634,7.8301,0;-1.5,-4.3301,0;10.5,18.3301,0;5,3.4641,0;10.5,17.3301,0;9.634,10.8301,0;9.634,8.8301,0;9.634,9.8301,0;15.5,4.3301,0;9.5,4.3301,0;11.5,4.3301,0;16.5,4.3301,0;10.5,4.3301,0;17.5,4.3301,0;8.5,2.5981,0;8.768,5.3301,0;15.634,2.8301,0;13.5,5.3301,0;17.366,2.8301,0;13.5,3.3301,0;8.5,4.3301,0;10.5,5.3301,0;14.5,4.3301,0;12.5,4.3301,0;13.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;10.933,14.0801,0;9.201,14.0801,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,20.3301,0;11,20.3301,0;10.5,20.8301,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,3.9641,0;3,2.9641,0;10,15.3301,0;11,15.3301,0;10.134,12.8301,0;9.134,12.8301,0;7,2.9641,0;7,3.9641,0;9.134,6.8301,0;10.134,6.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;11,19.3301,0;10,19.3301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,3.9641,0;4,2.9641,0;10,16.3301,0;11,16.3301,0;10.134,11.8301,0;9.134,11.8301,0;6,2.9641,0;6,3.9641,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11,18.3301,0;10,18.3301,0;5,3.9641,0;5,2.9641,0;10,17.3301,0;11,17.3301,0;10.134,10.8301,0;9.134,10.8301,0;9.134,8.8301,0;10.134,8.8301,0;10.134,9.8301,0;9.134,9.8301,0;15.5,3.8301,0;15.5,4.8301,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;16.5,4.8301,0;10.5,3.8301,0;17.5,4.8301,0;17.5,3.8301,0;18,4.3301,0;
DuplicatesChEBI180062_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p7.sdf