CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190586 (104525)

Formula C₁₂H₁₁NO₃

MW 217.22

InChIKey DJOCEZXDNSFDGF-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.8431

PSA 70.16

MR 61.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.58592

PM7_Total_Energy_ev -2695.04831

PM7_Electronic_Energy_ev -16159.90673

PM7_Dipole_Debye 9.27967

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 231.09

PM7_COSMO_Volue_cubic_ang 246.66

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.2175146276595745

OPENEYE_Name 5,8-dimethyl-4-oxo-1~{H}-quinoline-3-carboxylic acid

SMILES c1cc(c2c(c1C)c(=O)c(c[nH]2)C(=O)O)C

Canonical_SMILES OC(=O)c1c[nH]c2c(c1=O)c(C)ccc2C

InChI 1/C12H11NO3/c1-6-3-4-7(2)10-9(6)11(14)8(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H11NO3/c1-6-3-4-7(2)10-9(6)11(14)8(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)

AuxInfo 1/1/N:11,12,1,2,7,4,5,9,3,6,8,10,13,14,15,16/E:(15,16)/F:11,12,1,2,7,4,5,9,3,6,8,10,13,14,16,15/rA:27nCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s3;d7s8;s9;s4;s5;s6s7;d8;d10;s10;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s16;/rC:;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;.8707,1.5185,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;.8718,-1.4993,0;.8707,2.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;.3707,2.5185,0;1.3707,2.5185,0;.8707,3.0185,0;2.614,2.0125,0;5.6441,-.2694,0;

Duplicates ChEBI190586

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190586.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190586.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190586.sdf

Formula	C₁₂H₁₁NO₃
MW	217.22
InChIKey	DJOCEZXDNSFDGF-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.8431
PSA	70.16
MR	61.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.58592
PM7_Total_Energy_ev	-2695.04831
PM7_Electronic_Energy_ev	-16159.90673
PM7_Dipole_Debye	9.27967
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	231.09
PM7_COSMO_Volue_cubic_ang	246.66
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.2175146276595745
OPENEYE_Name	5,8-dimethyl-4-oxo-1~{H}-quinoline-3-carboxylic acid
SMILES	c1cc(c2c(c1C)c(=O)c(c[nH]2)C(=O)O)C
Canonical_SMILES	OC(=O)c1c[nH]c2c(c1=O)c(C)ccc2C
InChI	1/C12H11NO3/c1-6-3-4-7(2)10-9(6)11(14)8(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H11NO3/c1-6-3-4-7(2)10-9(6)11(14)8(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
AuxInfo	1/1/N:11,12,1,2,7,4,5,9,3,6,8,10,13,14,15,16/E:(15,16)/F:11,12,1,2,7,4,5,9,3,6,8,10,13,14,16,15/rA:27nCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s3;d7s8;s9;s4;s5;s6s7;d8;d10;s10;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s16;/rC:;0,1.0089,0;1.7371,0,0;.8707,-.4993,0;.8707,1.5185,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;.8718,-1.4993,0;.8707,2.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;1.3718,-1.4988,0;.3718,-1.4998,0;.8723,-1.9993,0;.3707,2.5185,0;1.3707,2.5185,0;.8707,3.0185,0;2.614,2.0125,0;5.6441,-.2694,0;
Duplicates	ChEBI190586
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190586.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190586.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190586.sdf