CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186716 (2528590)

Formula C₁₁H₉NO₂

MW 187.2

InChIKey XNNRXQUHNPWMTB-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 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.7526

PSA 42.23

MR 53.6807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.88

PM7_Total_Energy_ev -2247.45748

PM7_Electronic_Energy_ev -12232.61244

PM7_Dipole_Debye 3.4803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 213.98

PM7_COSMO_Volue_cubic_ang 220.42

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.7722686017046763

OPENEYE_Name 1-hydroxy-4-phenyl-pyridin-2-one

SMILES c1ccc(cc1)c2ccn(c(=O)c2)O

Canonical_SMILES On1ccc(cc1=O)c1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,9,8,6,10,11,12,13,14/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s6s7d8;s8;s9s11;d11;s12;s1;s2;s3;s4;s5;s7;s8;s9;s14;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;

Duplicates CHEMBL5186716

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186716.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186716.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186716.sdf

Formula	C₁₁H₉NO₂
MW	187.2
InChIKey	XNNRXQUHNPWMTB-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	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.7526
PSA	42.23
MR	53.6807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.88
PM7_Total_Energy_ev	-2247.45748
PM7_Electronic_Energy_ev	-12232.61244
PM7_Dipole_Debye	3.4803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	213.98
PM7_COSMO_Volue_cubic_ang	220.42
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.7722686017046763
OPENEYE_Name	1-hydroxy-4-phenyl-pyridin-2-one
SMILES	c1ccc(cc1)c2ccn(c(=O)c2)O
Canonical_SMILES	On1ccc(cc1=O)c1ccccc1
InChI	1/C11H9NO2/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H
InChI_3D	1S/C11H9NO2/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H
AuxInfo	1/0/N:1,2,3,4,5,7,9,8,6,10,11,12,13,14/E:(2,3)(4,5)/rA:23nCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s6s7d8;s8;s9s11;d11;s12;s1;s2;s3;s4;s5;s7;s8;s9;s14;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	CHEMBL5186716
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186716.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186716.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186716.sdf