DB12771 (10556) |
Formula | C8H10O3 |
MW | 154.17 |
InChIKey | JUUBCHWRXWPFFH-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 21 |
Number_Heavy_Atoms | 11 |
Number_Rings | 1 |
Number_Bonds | 21 |
Rotat_Bonds | 5 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 3 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -0.33 |
logP | 0.6326 |
PSA | 60.69 |
MR | 41.4228 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -109.44784 |
PM7_Total_Energy_ev | -2003.26803 |
PM7_Electronic_Energy_ev | -9789.84716 |
PM7_Dipole_Debye | 3.72919 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.709 |
PM7_LUMO_Energy_ev | 0.005 |
PM7_COSMO_Area_square_ang | 185.05 |
PM7_COSMO_Volue_cubic_ang | 184.88 |
PM7_Electron_Affinity_ev | -0.005 |
PM7_Ionization_Energy_ev | 8.709 |
PM7_Energy_Gap_ev | 8.714 |
PM7_Global_Hardness_ev | 4.357 |
PM7_Global_Softness_ev | 0.22951572182694516 |
PM7_Chemical_Potential_ev | -4.352 |
PM7_Electronigativity_ev | 4.352 |
PM7_Back_Donation_Energy_ev | -1.08925 |
PM7_Electrophilicity_ev | 2.173502868946523 |
OPENEYE_Name | 4-(2-hydroxyethyl)benzene-1,2-diol |
SMILES | c1cc(c(cc1CCO)O)O |
Canonical_SMILES | OCCc1ccc(c(c1)O)O |
InChI | 1/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 |
InChI_3D | 1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 |
AuxInfo | 1/0/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; |
Duplicates | DB12771 |
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 |