DB14120_s0 (11821) |
Formula | C14H14O2 |
MW | 214.26 |
InChIKey | PQSXNIMHIHYFEE-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 16 |
Number_Rings | 2 |
Number_Bonds | 31 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.56 |
logP | 3.2496 |
PSA | 40.46 |
MR | 64.748 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -51.08517 |
PM7_Total_Energy_ev | -2499.00652 |
PM7_Electronic_Energy_ev | -15607.13291 |
PM7_Dipole_Debye | 2.01644 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.983 |
PM7_LUMO_Energy_ev | -0.038 |
PM7_COSMO_Area_square_ang | 246.6 |
PM7_COSMO_Volue_cubic_ang | 271.22 |
PM7_Electron_Affinity_ev | 0.038 |
PM7_Ionization_Energy_ev | 8.983 |
PM7_Energy_Gap_ev | 8.945 |
PM7_Global_Hardness_ev | 4.4725 |
PM7_Global_Softness_ev | 0.22358859698155395 |
PM7_Chemical_Potential_ev | -4.5105 |
PM7_Electronigativity_ev | 4.5105 |
PM7_Back_Donation_Energy_ev | -1.118125 |
PM7_Electrophilicity_ev | 2.2744114309670205 |
OPENEYE_Name | 4-[(1~{S})-1-phenylethyl]benzene-1,3-diol |
SMILES | c1ccc(cc1)C(c2ccc(cc2O)O)C |
Canonical_SMILES | Oc1ccc(c(c1)O)[C@H](c1ccccc1)C |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/0/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; |
Duplicates | DB14120_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 |