CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189830 (103969)

Formula C₁₂H₁₁NO₂

MW 201.22

InChIKey FKBGNOWCADYGTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

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 1.66

logP 2.061

PSA 42.23

MR 58.6467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.83597

PM7_Total_Energy_ev -2397.54936

PM7_Electronic_Energy_ev -14078.62551

PM7_Dipole_Debye 4.30019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 230.32

PM7_COSMO_Volue_cubic_ang 240.94

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 2.724403746618045

OPENEYE_Name 1-hydroxy-4-methyl-6-phenyl-pyridin-2-one

SMILES c1ccc(cc1)c2cc(cc(=O)n2O)C

Canonical_SMILES Cc1cc(=O)n(c(c1)c1ccccc1)O

InChI 1/C12H11NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h2-8,15H,1H3

InChI_3D 1S/C12H11NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h2-8,15H,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,7,8,10,6,9,11,13,14,15/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7;s7d8;s8;s10;s9s11;d11;s13;s1;s2;s3;s4;s5;s7;s8;s12;s12;s12;s15;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-1.735,2.0001,0;-.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;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.433,3.2604,0;

Duplicates ChEBI189830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189830.sdf

Formula	C₁₂H₁₁NO₂
MW	201.22
InChIKey	FKBGNOWCADYGTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
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	1.66
logP	2.061
PSA	42.23
MR	58.6467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.83597
PM7_Total_Energy_ev	-2397.54936
PM7_Electronic_Energy_ev	-14078.62551
PM7_Dipole_Debye	4.30019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	230.32
PM7_COSMO_Volue_cubic_ang	240.94
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	2.724403746618045
OPENEYE_Name	1-hydroxy-4-methyl-6-phenyl-pyridin-2-one
SMILES	c1ccc(cc1)c2cc(cc(=O)n2O)C
Canonical_SMILES	Cc1cc(=O)n(c(c1)c1ccccc1)O
InChI	1/C12H11NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h2-8,15H,1H3
InChI_3D	1S/C12H11NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h2-8,15H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,7,8,10,6,9,11,13,14,15/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6d7;s7d8;s8;s10;s9s11;d11;s13;s1;s2;s3;s4;s5;s7;s8;s12;s12;s12;s15;/rC:-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;-1.735,2.0001,0;-.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;-3.9128,3.2489,0;-2.6181,4.0053,0;-3.9116,1.7495,0;-1.3124,3.2578,0;-2.607,1.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.433,3.2604,0;
Duplicates	ChEBI189830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189830.sdf