CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189826 (103968)

Formula C₁₃H₁₃NO₂

MW 215.25

InChIKey AVLZAVSZOAQKRC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

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 1.74

logP 1.9848

PSA 42.23

MR 62.6637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.88684

PM7_Total_Energy_ev -2547.58577

PM7_Electronic_Energy_ev -15733.05441

PM7_Dipole_Debye 4.08653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 246.41

PM7_COSMO_Volue_cubic_ang 263.79

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.771

PM7_Global_Hardness_ev 4.3855

PM7_Global_Softness_ev 0.22802417056207958

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.096375

PM7_Electrophilicity_ev 2.488075732527648

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

SMILES c1ccc(cc1)Cc2cc(cc(=O)n2O)C

Canonical_SMILES Cc1cc(Cc2ccccc2)n(c(=O)c1)O

InChI 1/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3

InChI_3D 1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,8,7,13,9,6,10,11,14,15,16/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s9;s6s10;s10s11;d11;s14;s1;s2;s3;s4;s5;s7;s8;s12;s12;s12;s13;s13;s16;/rC:4.3465,3.4976,0;4.3465,2.4976,0;3.4834,4.0027,0;3.4745,1.9976,0;2.6114,3.5027,0;2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;4.7803,3.7464,0;4.7791,2.247,0;3.4856,4.5027,0;3.4745,1.4976,0;2.1799,3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;-.433,3.2604,0;

Duplicates ChEBI189826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189826.sdf

Formula	C₁₃H₁₃NO₂
MW	215.25
InChIKey	AVLZAVSZOAQKRC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
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	1.74
logP	1.9848
PSA	42.23
MR	62.6637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.88684
PM7_Total_Energy_ev	-2547.58577
PM7_Electronic_Energy_ev	-15733.05441
PM7_Dipole_Debye	4.08653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	246.41
PM7_COSMO_Volue_cubic_ang	263.79
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.771
PM7_Global_Hardness_ev	4.3855
PM7_Global_Softness_ev	0.22802417056207958
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.096375
PM7_Electrophilicity_ev	2.488075732527648
OPENEYE_Name	6-benzyl-1-hydroxy-4-methyl-pyridin-2-one
SMILES	c1ccc(cc1)Cc2cc(cc(=O)n2O)C
Canonical_SMILES	Cc1cc(Cc2ccccc2)n(c(=O)c1)O
InChI	1/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
InChI_3D	1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,8,7,13,9,6,10,11,14,15,16/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7s8;d8;s7;s9;s6s10;s10s11;d11;s14;s1;s2;s3;s4;s5;s7;s8;s12;s12;s12;s13;s13;s16;/rC:4.3465,3.4976,0;4.3465,2.4976,0;3.4834,4.0027,0;3.4745,1.9976,0;2.6114,3.5027,0;2.6025,2.4976,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.735,2.0001,0;0,3.0104,0;4.7803,3.7464,0;4.7791,2.247,0;3.4856,4.5027,0;3.4745,1.4976,0;2.1799,3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9837,1.5664,0;1.4863,2.4339,0;-.433,3.2604,0;
Duplicates	ChEBI189826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189826.sdf