CompChem-Database: details for selected entry

DB14120_s0 (11821)

FormulaC14H14O2
MW214.26
InChIKeyPQSXNIMHIHYFEE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms30
Number_Heavy_Atoms16
Number_Rings2
Number_Bonds31
Rotat_Bonds4
Unbranched_Chain1
Chiral_Centers1
ONatoms2
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP2.56
logP3.2496
PSA40.46
MR64.748
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-51.08517
PM7_Total_Energy_ev-2499.00652
PM7_Electronic_Energy_ev-15607.13291
PM7_Dipole_Debye2.01644
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.983
PM7_LUMO_Energy_ev-0.038
PM7_COSMO_Area_square_ang246.6
PM7_COSMO_Volue_cubic_ang271.22
PM7_Electron_Affinity_ev0.038
PM7_Ionization_Energy_ev8.983
PM7_Energy_Gap_ev8.945
PM7_Global_Hardness_ev4.4725
PM7_Global_Softness_ev0.22358859698155395
PM7_Chemical_Potential_ev-4.5105
PM7_Electronigativity_ev4.5105
PM7_Back_Donation_Energy_ev-1.118125
PM7_Electrophilicity_ev2.2744114309670205
OPENEYE_Name4-[(1~{S})-1-phenylethyl]benzene-1,3-diol
SMILESc1ccc(cc1)C(c2ccc(cc2O)O)C
Canonical_SMILESOc1ccc(c(c1)O)[C@H](c1ccccc1)C
InChI1/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3
InChI_3D1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3/t10-/m0/s1
AuxInfo1/0/N:13,1,2,3,4,5,7,6,8,14,9,11,10,12,15,16/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s9s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.872,6.0104,0;.8721,7.0105,0;-.8631,7.0155,0;0,2.0104,0;0,5.5104,0;.0089,7.5155,0;-.872,6.0104,0;-1,3.7604,0;0,3.7604,0;.0133,8.5155,0;-1.7395,5.513,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,5.7598,0;1.3058,7.2592,0;-1.2946,7.2681,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;.5,3.7604,0;-.4186,8.7674,0;-2.1717,5.7642,0;
DuplicatesDB14120_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14120_s0.sdf