CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183460 (98271)

Formula C₁₂H₁₃NO₂

MW 203.24

InChIKey GBIJHNPKJYDJOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

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 1.48

logP 1.8065

PSA 42.23

MR 61.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.52685

PM7_Total_Energy_ev -2426.49708

PM7_Electronic_Energy_ev -14941.34134

PM7_Dipole_Debye 2.6584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 227.56

PM7_COSMO_Volue_cubic_ang 243.56

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.823262794081979

OPENEYE_Name 3-ethyl-4-hydroxy-1-methyl-quinolin-2-one

SMILES c1ccc2c(c1)c(c(c(=O)n2C)CC)O

Canonical_SMILES CCc1c(O)c2ccccc2n(c1=O)C

InChI 1/C12H13NO2/c1-3-8-11(14)9-6-4-5-7-10(9)13(2)12(8)15/h4-7,14H,3H2,1-2H3

InChI_3D 1S/C12H13NO2/c1-3-8-11(14)9-6-4-5-7-10(9)13(2)12(8)15/h4-7,14H,3H2,1-2H3

AuxInfo 1/0/N:10,11,12,1,2,3,4,8,5,6,7,9,13,15,14/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;;s8s10;s6s9s11;d9;s7;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2069,-1.017,0;2.6154,2.5125,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.4593,-.5854,0;4.9545,-1.4486,0;5.6385,-1.2694,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0299,-1.7577,0;

Duplicates ChEBI183460

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183460.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183460.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183460.sdf

Formula	C₁₂H₁₃NO₂
MW	203.24
InChIKey	GBIJHNPKJYDJOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
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	1.48
logP	1.8065
PSA	42.23
MR	61.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.52685
PM7_Total_Energy_ev	-2426.49708
PM7_Electronic_Energy_ev	-14941.34134
PM7_Dipole_Debye	2.6584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	227.56
PM7_COSMO_Volue_cubic_ang	243.56
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.823262794081979
OPENEYE_Name	3-ethyl-4-hydroxy-1-methyl-quinolin-2-one
SMILES	c1ccc2c(c1)c(c(c(=O)n2C)CC)O
Canonical_SMILES	CCc1c(O)c2ccccc2n(c1=O)C
InChI	1/C12H13NO2/c1-3-8-11(14)9-6-4-5-7-10(9)13(2)12(8)15/h4-7,14H,3H2,1-2H3
InChI_3D	1S/C12H13NO2/c1-3-8-11(14)9-6-4-5-7-10(9)13(2)12(8)15/h4-7,14H,3H2,1-2H3
AuxInfo	1/0/N:10,11,12,1,2,3,4,8,5,6,7,9,13,15,14/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;;s8s10;s6s9s11;d9;s7;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2069,-1.017,0;2.6154,2.5125,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.4593,-.5854,0;4.9545,-1.4486,0;5.6385,-1.2694,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;4.5961,-.0805,0;4.0913,-.9438,0;3.0299,-1.7577,0;
Duplicates	ChEBI183460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183460.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183460.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183460.sdf