CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16937 (6013)

Formula C₁₀H₉NO₃

MW 191.19

InChIKey IYHQVDIUZANYNW-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.2477

PSA 73.32

MR 53.5807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.19042

PM7_Total_Energy_ev -2421.96342

PM7_Electronic_Energy_ev -13214.41793

PM7_Dipole_Debye 2.39258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 206.91

PM7_COSMO_Volue_cubic_ang 212.71

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 3.128585593654043

OPENEYE_Name 5,6-dihydroxy-3-methyl-1~{H}-quinolin-2-one

SMILES c1cc(c(c2c1[nH]c(=O)c(c2)C)O)O

Canonical_SMILES Oc1ccc2c(c1O)cc(c(=O)[nH]2)C

InChI 1/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)/f/h11H

InChI_3D 1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)

AuxInfo 1/1/N:10,1,2,7,8,3,4,5,6,9,11,13,14,12/F:m/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;d7;s8;s8;s4s9;d9;s5;s6;s1;s2;s7;s10;s10;s10;s11;s13;s14;/rC:.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.5961,-.0805,0;4.0913,-.9438,0;4.7753,-.7646,0;2.614,2.0125,0;-.8646,-1.0013,0;1.305,-1.7488,0;

Duplicates ChEBI16937

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16937.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16937.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16937.sdf

Formula	C₁₀H₉NO₃
MW	191.19
InChIKey	IYHQVDIUZANYNW-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.2477
PSA	73.32
MR	53.5807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.19042
PM7_Total_Energy_ev	-2421.96342
PM7_Electronic_Energy_ev	-13214.41793
PM7_Dipole_Debye	2.39258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	206.91
PM7_COSMO_Volue_cubic_ang	212.71
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	3.128585593654043
OPENEYE_Name	5,6-dihydroxy-3-methyl-1~{H}-quinolin-2-one
SMILES	c1cc(c(c2c1[nH]c(=O)c(c2)C)O)O
Canonical_SMILES	Oc1ccc2c(c1O)cc(c(=O)[nH]2)C
InChI	1/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)/f/h11H
InChI_3D	1S/C10H9NO3/c1-5-4-6-7(11-10(5)14)2-3-8(12)9(6)13/h2-4,12-13H,1H3,(H,11,14)
AuxInfo	1/1/N:10,1,2,7,8,3,4,5,6,9,11,13,14,12/F:m/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;d7;s8;s8;s4s9;d9;s5;s6;s1;s2;s7;s10;s10;s10;s11;s13;s14;/rC:.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.0185,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.5961,-.0805,0;4.0913,-.9438,0;4.7753,-.7646,0;2.614,2.0125,0;-.8646,-1.0013,0;1.305,-1.7488,0;
Duplicates	ChEBI16937
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16937.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16937.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16937.sdf