CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110377 (11217)

Formula C₁₁H₉NO₂

MW 187.2

InChIKey GQRZBBQWBHAPOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.1598

PSA 53.35

MR 53.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.71877

PM7_Total_Energy_ev -2248.67393

PM7_Electronic_Energy_ev -12178.32738

PM7_Dipole_Debye 1.60028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 213.1

PM7_COSMO_Volue_cubic_ang 219.54

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.8124091588003344

OPENEYE_Name 4-(4-pyridyl)benzene-1,2-diol

SMILES c1cc(c(cc1c2ccncc2)O)O

Canonical_SMILES Oc1ccc(cc1O)c1ccncc1

InChI 1/C11H9NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-7,13-14H

InChI_3D 1S/C11H9NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-7,13-14H

AuxInfo 1/0/N:1,2,3,4,6,7,5,9,8,10,11,12,13,14/E:(3,4)(5,6)/rA:23nCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4s8;s2;s5d10;s6d7;s10;s11;s1;s2;s3;s4;s5;s6;s7;s13;s14;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;.8675,.4975,0;-.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;0,2.0104,0;.0043,-4.0051,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4384,-4.2532,0;-1.7388,-3.5103,0;

Duplicates CHEMBL110377

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110377.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110377.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110377.sdf

Formula	C₁₁H₉NO₂
MW	187.2
InChIKey	GQRZBBQWBHAPOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.1598
PSA	53.35
MR	53.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.71877
PM7_Total_Energy_ev	-2248.67393
PM7_Electronic_Energy_ev	-12178.32738
PM7_Dipole_Debye	1.60028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	213.1
PM7_COSMO_Volue_cubic_ang	219.54
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.8124091588003344
OPENEYE_Name	4-(4-pyridyl)benzene-1,2-diol
SMILES	c1cc(c(cc1c2ccncc2)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1ccncc1
InChI	1/C11H9NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-7,13-14H
InChI_3D	1S/C11H9NO2/c13-10-2-1-9(7-11(10)14)8-3-5-12-6-4-8/h1-7,13-14H
AuxInfo	1/0/N:1,2,3,4,6,7,5,9,8,10,11,12,13,14/E:(3,4)(5,6)/rA:23nCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4s8;s2;s5d10;s6d7;s10;s11;s1;s2;s3;s4;s5;s6;s7;s13;s14;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;.8675,.4975,0;-.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;0,2.0104,0;.0043,-4.0051,0;-1.7396,-3.0103,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4384,-4.2532,0;-1.7388,-3.5103,0;
Duplicates	CHEMBL110377
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110377.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110377.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110377.sdf