CompChem-Database: details for selected entry

ChEBI187854_s0 (102252)

FormulaC48H96O3
MW721.28
InChIKeySYTCNQBIONDYGJ-VQOIMOGQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds146
Rotat_Bonds38
Unbranched_Chain17
Chiral_Centers11
ONatoms3
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors2
Lipinski_HB_Acceptors3
Lipinski_Violations2
XLogP30
XLogP18.4
logP15.5653
PSA57.53
MR235.784
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-374.6742
PM7_Total_Energy_ev-8083.77459
PM7_Electronic_Energy_ev-109029.01129
PM7_Dipole_Debye1.83604
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.155
PM7_LUMO_Energy_ev0.886
PM7_COSMO_Area_square_ang849.99
PM7_COSMO_Volue_cubic_ang1144.84
PM7_Electron_Affinity_ev-0.886
PM7_Ionization_Energy_ev10.155
PM7_Energy_Gap_ev11.041
PM7_Global_Hardness_ev5.5205
PM7_Global_Softness_ev0.18114301240829636
PM7_Chemical_Potential_ev-4.6345
PM7_Electronigativity_ev4.6345
PM7_Back_Donation_Energy_ev-1.380125
PM7_Electrophilicity_ev1.9453482700842315
OPENEYE_Name(2~{S},4~{S},6~{S},8~{S},10~{S},12~{R},14~{R},16~{R},18~{R},20~{R},21~{R})-21-hydroxy-2,4,6,8,10,12,14,16,18,20-decamethyl-octatriacontanoic acid
SMILESC(=O)(C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(CCCCCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCC[C@H]([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C(=O)O)C)C)C)C)C)C)C)C)C)C)O
InChI1/C48H96O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-47(49)45(10)35-43(8)33-41(6)31-39(4)29-37(2)28-38(3)30-40(5)32-42(7)34-44(9)36-46(11)48(50)51/h37-47,49H,12-36H2,1-11H3,(H,50,51)/f/h50H
InChI_3D1S/C48H96O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-47(49)45(10)35-43(8)33-41(6)31-39(4)29-37(2)28-38(3)30-40(5)32-42(7)34-44(9)36-46(11)48(50)51/h37-47,49H,12-36H2,1-11H3,(H,50,51)/t37-,38+,39-,40+,41-,42+,43-,44+,45-,46+,47-/m1/s1
AuxInfo1/1/N:2,8,7,9,6,10,5,11,4,12,3,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,33,34,32,35,31,36,30,37,29,43,42,44,41,45,40,46,39,47,38,48,1,51,49,50/E:(50,51)/F:2,8,7,9,6,10,5,11,4,12,3,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,33,34,32,35,31,36,30,37,29,43,42,44,41,45,40,46,39,47,38,48,1,51,50,49/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;;;;;;;;;;s1s3s29;s4s29s30;s5s30s31;s6s31s32;s7s32s33;s8s33s34;s9s34s35;s10s35s36;s11s36s37;s12s37;s28s47;d1;s1;s48;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s50;s51;/rC:;15.8923,3.5263,0;-1.366,-.366,0;.7321,-2.7321,0;-2,-3.4641,0;-3.7321,-2.4641,0;-4.4641,.2679,0;-3.4641,2,0;-2.4641,3.7321,0;.268,4.4641,0;1.268,6.1962,0;2.268,7.9282,0;15.0263,4.0263,0;14.1603,4.5263,0;13.2942,5.0263,0;12.4282,5.5263,0;11.5622,6.0263,0;10.6962,6.5263,0;9.8301,7.0263,0;8.9641,7.5263,0;8.0981,8.0263,0;7.2321,8.5263,0;6.366,9.0263,0;5.5,9.5263,0;4.634,10.0263,0;3.768,10.5263,0;2.9019,11.0263,0;2.4019,10.1603,0;.366,-1.366,0;-.634,-3.0981,0;-2.366,-2.0981,0;-4.0981,-1.0981,0;-3.0981,.634,0;-2.0981,2.366,0;-1.0981,4.0981,0;-.0981,5.8301,0;.9019,7.5622,0;-.5,-.866,0;-.134,-2.2321,0;-1.5,-2.5981,0;-3.2321,-1.5981,0;-3.5981,-.2321,0;-2.5981,1.5,0;-1.5981,3.2321,0;-.5981,4.9641,0;.4019,6.6962,0;1.4019,8.4282,0;1.9019,9.2942,0;1,0,0;-.5,.866,0;1.0359,9.7942,0;15.6423,3.0933,0;16.1423,3.9593,0;16.3253,3.2763,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.4821,-3.1651,0;.9821,-2.299,0;1.1651,-2.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-4.1651,-2.2141,0;-3.299,-2.7141,0;-3.9821,-2.8971,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.518,0;-3.2141,2.433,0;-3.7141,1.567,0;-3.8971,2.25,0;-2.2141,4.1651,0;-2.7141,3.299,0;-2.8971,3.9821,0;.518,4.8971,0;.018,4.0311,0;.701,4.2141,0;1.518,6.6292,0;1.018,5.7631,0;1.701,5.9462,0;2.518,8.3612,0;2.018,7.4952,0;2.701,7.6782,0;15.2763,4.4593,0;14.7763,3.5933,0;14.4103,4.9593,0;13.9103,4.0933,0;13.5442,5.4593,0;13.0442,4.5933,0;12.1782,5.0933,0;12.6782,5.9593,0;11.3122,5.5933,0;11.8122,6.4593,0;10.4462,6.0933,0;10.9462,6.9593,0;9.5801,6.5933,0;10.0801,7.4593,0;8.7141,7.0933,0;9.2141,7.9593,0;7.8481,7.5933,0;8.3481,8.4593,0;7.4821,8.9593,0;6.9821,8.0933,0;6.616,9.4593,0;6.116,8.5933,0;5.75,9.9593,0;5.25,9.0933,0;4.884,10.4593,0;4.384,9.5933,0;4.018,10.9593,0;3.518,10.0933,0;2.4689,11.2763,0;3.1519,11.4593,0;1.9689,10.4103,0;2.8349,9.9103,0;.616,-.933,0;.799,-1.616,0;-.201,-3.3481,0;-.884,-3.5311,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-4.3481,-1.5311,0;-4.5311,-.8481,0;-2.6651,.384,0;-3.5311,.884,0;-1.6651,2.116,0;-2.5311,2.616,0;-1.5311,4.3481,0;-.6651,3.8481,0;-.5311,6.0801,0;.3349,5.5801,0;.4689,7.8122,0;1.3349,7.3122,0;-.75,-1.299,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-3.1651,-.4821,0;-2.1651,1.25,0;-1.1651,2.9821,0;-1.0311,5.2141,0;-.0311,6.9462,0;.9689,8.6782,0;2.3349,9.0442,0;-.25,1.299,0;1.0359,10.2942,0;
DuplicatesChEBI187854_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187854_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187854_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187854_s0.sdf