CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185262 (2527025)

Formula C₁₂H₁₁NO₂

MW 201.22

InChIKey JGZFXRCPLCLHHE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

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 1.51

logP 1.6764

PSA 42.23

MR 57.6977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.36027

PM7_Total_Energy_ev -2397.45781

PM7_Electronic_Energy_ev -13775.72474

PM7_Dipole_Debye 3.52785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.439

PM7_COSMO_Area_square_ang 230.91

PM7_COSMO_Volue_cubic_ang 243.87

PM7_Electron_Affinity_ev 0.439

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 2.651742582448933

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

SMILES c1ccc(cc1)Cc2ccn(c(=O)c2)O

Canonical_SMILES On1ccc(cc1=O)Cc1ccccc1

InChI 1/C12H11NO2/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

InChI_3D 1S/C12H11NO2/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

AuxInfo 1/0/N:1,2,3,4,5,7,9,12,8,6,10,11,13,14,15/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;s8;s6s10;s9s11;d11;s13;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s15;/rC:0,-4.0104,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-4.5104,0;-1.3001,-3.7635,0;1.3001,-3.7635,0;-1.3012,-2.259,0;1.3012,-2.259,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;

Duplicates CHEMBL5185262

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185262.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185262.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185262.sdf

Formula	C₁₂H₁₁NO₂
MW	201.22
InChIKey	JGZFXRCPLCLHHE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
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	1.51
logP	1.6764
PSA	42.23
MR	57.6977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.36027
PM7_Total_Energy_ev	-2397.45781
PM7_Electronic_Energy_ev	-13775.72474
PM7_Dipole_Debye	3.52785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.439
PM7_COSMO_Area_square_ang	230.91
PM7_COSMO_Volue_cubic_ang	243.87
PM7_Electron_Affinity_ev	0.439
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	2.651742582448933
OPENEYE_Name	4-benzyl-1-hydroxy-pyridin-2-one
SMILES	c1ccc(cc1)Cc2ccn(c(=O)c2)O
Canonical_SMILES	On1ccc(cc1=O)Cc1ccccc1
InChI	1/C12H11NO2/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
InChI_3D	1S/C12H11NO2/c14-12-9-11(6-7-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
AuxInfo	1/0/N:1,2,3,4,5,7,9,12,8,6,10,11,13,14,15/E:(2,3)(4,5)/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;s7d8;s8;s6s10;s9s11;d11;s13;s1;s2;s3;s4;s5;s7;s8;s9;s12;s12;s15;/rC:0,-4.0104,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;0,-2,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,-1,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-4.5104,0;-1.3001,-3.7635,0;1.3001,-3.7635,0;-1.3012,-2.259,0;1.3012,-2.259,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.5,-1,0;.5,-1,0;-.433,3.2604,0;
Duplicates	CHEMBL5185262
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185262.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185262.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185262.sdf