CompChem-Database: details for selected entry

CHEMBL100123_s0 (128)

FormulaC12H14O2
MW190.24
InChIKeyVKKCXEZHVZXEJS-NDKGDYFDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms28
Number_Heavy_Atoms14
Number_Rings2
Number_Bonds29
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers1
ONatoms2
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP1.93
logP2.3399
PSA37.3
MR55.1008
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-56.89646
PM7_Total_Energy_ev-2253.10495
PM7_Electronic_Energy_ev-13397.9119
PM7_Dipole_Debye1.60439
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.68
PM7_LUMO_Energy_ev0.086
PM7_COSMO_Area_square_ang227.14
PM7_COSMO_Volue_cubic_ang252.31
PM7_Electron_Affinity_ev-0.086
PM7_Ionization_Energy_ev9.68
PM7_Energy_Gap_ev9.766
PM7_Global_Hardness_ev4.883
PM7_Global_Softness_ev0.2047921359819783
PM7_Chemical_Potential_ev-4.797
PM7_Electronigativity_ev4.797
PM7_Back_Donation_Energy_ev-1.22075
PM7_Electrophilicity_ev2.3562573213188616
OPENEYE_Name(2~{S})-2-cyclopropyl-3-phenyl-propanoic acid
SMILESc1ccc(cc1)CC(C(=O)O)C2CC2
Canonical_SMILESOC(=O)[C@H](C1CC1)Cc1ccccc1
InChI1/C12H14O2/c13-12(14)11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/f/h13H
InChI_3D1S/C12H14O2/c13-12(14)11(10-6-7-10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/t11-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,8,9,11,6,10,12,7,13,14/E:(2,3)(4,5)(6,7)(13,14)/F:1,2,3,4,5,8,9,11,6,10,12,7,14,13/E:(2,3)(4,5)(6,7)/rA:28cCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8s9;s6;s7s10s11;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;.9865,5.9351,0;.344,6.7014,0;0,5.7604,0;0,3.0104,0;0,4.0104,0;-1.5,4.8764,0;-1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4195,6.1851,0;1.1577,5.4653,0;-.0887,6.9518,0;.6657,7.0842,0;-.4923,5.8476,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-2,3.1444,0;
DuplicatesCHEMBL100123_s0;CHEMBL101276;CHEMBL320875
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100123_s0.sdf