CompChem-Database: details for selected entry

DB12771 (10556)

FormulaC8H10O3
MW154.17
InChIKeyJUUBCHWRXWPFFH-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms21
Number_Heavy_Atoms11
Number_Rings1
Number_Bonds21
Rotat_Bonds5
Unbranched_Chain3
Chiral_Centers0
ONatoms3
HB_Donor3
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors1
Lipinski_HB_Donors3
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP-0.33
logP0.6326
PSA60.69
MR41.4228
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-109.44784
PM7_Total_Energy_ev-2003.26803
PM7_Electronic_Energy_ev-9789.84716
PM7_Dipole_Debye3.72919
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.709
PM7_LUMO_Energy_ev0.005
PM7_COSMO_Area_square_ang185.05
PM7_COSMO_Volue_cubic_ang184.88
PM7_Electron_Affinity_ev-0.005
PM7_Ionization_Energy_ev8.709
PM7_Energy_Gap_ev8.714
PM7_Global_Hardness_ev4.357
PM7_Global_Softness_ev0.22951572182694516
PM7_Chemical_Potential_ev-4.352
PM7_Electronigativity_ev4.352
PM7_Back_Donation_Energy_ev-1.08925
PM7_Electrophilicity_ev2.173502868946523
OPENEYE_Name4-(2-hydroxyethyl)benzene-1,2-diol
SMILESc1cc(c(cc1CCO)O)O
Canonical_SMILESOCCc1ccc(c(c1)O)O
InChI1/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
InChI_3D1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
AuxInfo1/0/N:1,2,7,8,3,4,5,6,11,9,10/rA:21nCCCCCCCCOOOHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s5;s6;s8;s1;s2;s3;s7;s7;s8;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;-1.735,2.0001,0;0,3.0104,0;3.4634,-1.0063,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;-2.1673,1.7489,0;-.433,3.2604,0;3.8968,-.7569,0;
DuplicatesDB12771
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12771.sdf