CompChem-Database: details for selected entry

ChEBI194560_s0 (107730)

FormulaC38H77O9P
MW708.99
InChIKeyWQBRACRDCLBINP-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds124
Rotat_Bonds43
Unbranched_Chain20
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.43
logP10.3642
PSA141.56
MR201.469
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-600.38226
PM7_Total_Energy_ev-8546.43929
PM7_Electronic_Energy_ev-97743.46427
PM7_Dipole_Debye4.95862
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.737
PM7_LUMO_Energy_ev-0.344
PM7_COSMO_Area_square_ang782.82
PM7_COSMO_Volue_cubic_ang1010.75
PM7_Electron_Affinity_ev0.344
PM7_Ionization_Energy_ev9.737
PM7_Energy_Gap_ev9.393
PM7_Global_Hardness_ev4.6965
PM7_Global_Softness_ev0.21292451825827743
PM7_Chemical_Potential_ev-5.0405
PM7_Electronigativity_ev5.0405
PM7_Back_Donation_Energy_ev-1.174125
PM7_Electrophilicity_ev2.704848317896306
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-octadecoxy-ethyl] tetradecanoate
SMILESC(=O)(CCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI1/C38H77O9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h36-37,39-40H,3-35H2,1-2H3,(H,42,43)/f/h42H
InChI_3D1S/C38H77O9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-44-34-37(35-46-48(42,43)45-33-36(40)32-39)47-38(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h36-37,39-40H,3-35H2,1-2H3,(H,42,43)/t36-,37+/m0/s1
AuxInfo1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,22,23,24,25,26,19,27,16,28,13,29,10,30,7,31,4,32,33,35,34,36,37,38,1,41,42,39,40,43,45,46,47,44,48/E:(42,43)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,22,23,24,25,26,19,27,16,28,13,29,10,30,7,31,4,32,33,35,34,36,37,38,1,41,42,39,43,40,45,46,47,44,48/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;;;;s33s35;s34s36;d1;;s33;s37;;s1s38;s32s34;s35;s36;d40s43s46s47;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;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;s38;s41;s42;s43;/rC:;-6.5,-11.2583,0;17.3205,-8.2679,0;-.5,-.866,0;-6,-10.3923,0;16.4545,-7.7679,0;-1,-1.7321,0;-5.5,-9.5263,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-5,-8.6603,0;14.7224,-6.7679,0;-2,-3.4641,0;-4.5,-7.7942,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-4,-6.9282,0;12.9904,-5.7679,0;-3,-5.1962,0;-3.5,-6.0622,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-4.5981,-.232,0;.866,1.2321,0;-3.5981,1.5,0;-.866,2.2321,0;-4.0981,.634,0;0,1.7321,0;1,0,0;-3.4641,3.7321,0;-5.0981,-1.0981,0;-4.9641,1.134,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.933,-.616,0;-.067,-1.116,0;-6.433,-10.1423,0;-5.567,-10.6423,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.933,-9.2763,0;-5.067,-9.7763,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.433,-8.4103,0;-4.567,-8.9103,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.933,-7.5442,0;-4.067,-8.0442,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.433,-6.6782,0;-3.567,-7.1782,0;12.7404,-6.201,0;13.2404,-5.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.1651,-.482,0;-5.0311,.018,0;1.116,1.6651,0;.616,.799,0;-4.0311,1.75,0;-3.1651,1.25,0;-1.116,1.799,0;-.616,2.6651,0;-3.6651,.384,0;.25,2.1651,0;-4.8481,-1.5311,0;-5.3971,.884,0;-2.3481,4.5311,0;
DuplicatesChEBI194560_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194560_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194560_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194560_s0.sdf