CompChem-Database: details for selected entry

ChEBI178851_s0 (94935)

FormulaC47H90O6
MW751.22
InChIKeyCSMKSUNCLXSNPW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain16
Chiral_Centers3
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.02
logP14.5799
PSA78.9
MR231.898
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-474.93157
PM7_Total_Energy_ev-8765.50429
PM7_Electronic_Energy_ev-116518.3832
PM7_Dipole_Debye5.63828
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.701
PM7_LUMO_Energy_ev0.905
PM7_COSMO_Area_square_ang821.83
PM7_COSMO_Volue_cubic_ang1146.69
PM7_Electron_Affinity_ev-0.905
PM7_Ionization_Energy_ev10.701
PM7_Energy_Gap_ev11.606
PM7_Global_Hardness_ev5.803
PM7_Global_Softness_ev0.17232465965879717
PM7_Chemical_Potential_ev-4.898
PM7_Electronigativity_ev4.898
PM7_Back_Donation_Energy_ev-1.45075
PM7_Electrophilicity_ev2.067069102188523
OPENEYE_Name[(1~{S})-1-(decanoyloxymethyl)-2-[(10~{R})-10-methyldodecanoyl]oxy-ethyl] (18~{R})-18-methylicosanoate
SMILESC(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
Canonical_SMILESCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCC[C@@H](CC)C
InChI1/C47H90O6/c1-6-9-10-11-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-24-23-26-31-36-43(5)8-3)53-47(50)39-34-29-22-19-17-15-13-12-14-16-18-21-25-30-35-42(4)7-2/h42-44H,6-41H2,1-5H3
InChI_3D1S/C47H90O6/c1-6-9-10-11-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-24-23-26-31-36-43(5)8-3)53-47(50)39-34-29-22-19-17-15-13-12-14-16-18-21-25-30-35-42(4)7-2/h42-44H,6-41H2,1-5H3/t42-,43-,44+/m1/s1
AuxInfo1/0/N:4,6,5,8,7,12,14,13,18,22,26,32,31,33,30,34,29,35,28,23,36,25,27,24,38,37,19,20,21,40,39,15,16,17,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22s23;s24;s25;s28;s29;s30;s31;s32;s33;s34;s35;s27;s36;s37;s38;s39;s40;;;s7s13s41;s8s14s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s46;s47;/rC:;-5,1.7321,0;-1.634,2.366,0;-4.5,-7.7942,0;-7,-7.2679,0;-1.634,21.366,0;-8,-5.2679,0;-.634,19.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-4,-6.9282,0;-7,-6.2679,0;-1.634,20.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-7,.7321,0;-1.634,5.366,0;-3,-5.1962,0;-2,-3.4641,0;-7,-.2679,0;-1.634,6.366,0;-2.5,-4.3301,0;-7,-1.2679,0;-1.634,7.366,0;-1.634,8.366,0;-1.634,9.366,0;-1.634,10.366,0;-1.634,11.366,0;-1.634,12.366,0;-1.634,13.366,0;-1.634,14.366,0;-1.634,15.366,0;-7,-2.2679,0;-1.634,16.366,0;-7,-3.2679,0;-1.634,17.366,0;-7,-4.2679,0;-1.634,18.366,0;-1.5,.866,0;-3.5,.866,0;-7,-5.2679,0;-1.634,19.366,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-7.5,-7.2679,0;-6.5,-7.2679,0;-7,-7.7679,0;-1.134,21.366,0;-2.134,21.366,0;-1.634,21.866,0;-8,-4.7679,0;-8,-5.7679,0;-8.5,-5.268,0;-.634,18.866,0;-.634,19.866,0;-.134,19.366,0;-.067,-1.116,0;-.933,-.616,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-6.5,-6.2679,0;-7.5,-6.2679,0;-2.134,20.366,0;-1.134,20.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.5,1.7321,0;-7,2.2321,0;-1.134,4.366,0;-2.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7.5,.7321,0;-6.5,.7321,0;-1.134,5.366,0;-2.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.5,-.2679,0;-6.5,-.2679,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-7.5,-1.2679,0;-6.5,-1.2679,0;-1.134,7.366,0;-2.134,7.366,0;-1.134,8.366,0;-2.134,8.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,10.366,0;-1.134,10.366,0;-2.134,11.366,0;-1.134,11.366,0;-2.134,12.366,0;-1.134,12.366,0;-2.134,13.366,0;-1.134,13.366,0;-2.134,14.366,0;-1.134,14.366,0;-2.134,15.366,0;-1.134,15.366,0;-7.5,-2.2679,0;-6.5,-2.2679,0;-2.134,16.366,0;-1.134,16.366,0;-7.5,-3.2679,0;-6.5,-3.2679,0;-1.134,17.366,0;-2.134,17.366,0;-7.5,-4.2679,0;-6.5,-4.2679,0;-1.134,18.366,0;-2.134,18.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-6.5,-5.2679,0;-2.134,19.366,0;-2.5,.366,0;
DuplicatesChEBI178851_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178851_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178851_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178851_s0.sdf