CompChem-Database: details for selected entry

ChEBI195420_s0 (108509)

FormulaC16H31O3
MW271.42
InChIKeyLMLPQXIASCHLIF-VNQOKPIPNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms51
Number_Heavy_Atoms19
Number_Rings0
Number_Bonds50
Rotat_Bonds16
Unbranched_Chain7
Chiral_Centers1
ONatoms3
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations1
XLogP30
XLogP5.54
logP4.5231
PSA57.53
MR81.9596
ABS0.85
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-236.16253
PM7_Total_Energy_ev-3273.28159
PM7_Electronic_Energy_ev-23744.05118
PM7_Dipole_Debye28.03356
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.381
PM7_LUMO_Energy_ev4.512
PM7_COSMO_Area_square_ang356.31
PM7_COSMO_Volue_cubic_ang396.08
PM7_Electron_Affinity_ev-4.512
PM7_Ionization_Energy_ev4.381
PM7_Energy_Gap_ev8.893
PM7_Global_Hardness_ev4.4465
PM7_Global_Softness_ev0.2248959856066569
PM7_Chemical_Potential_ev0.0655
PM7_Electronigativity_ev-0.0655
PM7_Back_Donation_Energy_ev-1.111625
PM7_Electrophilicity_ev0.0004824300011244799
OPENEYE_Name(9~{R})-9-hydroxyhexadecanoate
SMILESC(=O)(CCCCCCCC(CCCCCCC)O)[O-]
Canonical_SMILESCCCCCCC[C@H](CCCCCCCC(=O)O)O
InChI1/C16H32O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/fC16H31O3/q-1
InChI_3D1S/C16H32O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1
AuxInfo1/1/N:2,4,6,8,9,10,11,7,12,13,5,14,15,3,16,1,19,17,18/E:(18,19)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s1;d1;s16;s2;s2;s2;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;s19;/rC:;-7.5,-12.9904,0;-.5,-.866,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;1,0,0;-3.134,-7.4282,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.134,-7.9282,0;
DuplicatesChEBI195420_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195420_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195420_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195420_s0.sdf