CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48995 (14148)

Formula C₉H₇NO₂

MW 161.16

InChIKey XOXGLLQTNQBDKL-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.2337

PSA 53.09

MR 46.5917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.13136

PM7_Total_Energy_ev -1976.82575

PM7_Electronic_Energy_ev -9957.38883

PM7_Dipole_Debye 5.50119

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 180.48

PM7_COSMO_Volue_cubic_ang 181.13

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -5.096

PM7_Electronigativity_ev 5.096

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 3.0408918032786887

OPENEYE_Name 5-hydroxy-1~{H}-quinolin-2-one

SMILES c1cc2c(c(c1)O)ccc(=O)[nH]2

Canonical_SMILES O=c1ccc2c([nH]1)cccc2O

InChI 1/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)/f/h10H

InChI_3D 1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)

AuxInfo 1/1/N:1,2,3,7,8,4,5,6,9,10,12,11/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;s5s9;d9;s6;s1;s2;s3;s7;s8;s10;s12;/rC:0,1.0089,0;.8707,1.5185,0;;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;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;

Duplicates ChEBI48995

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48995.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	XOXGLLQTNQBDKL-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.2337
PSA	53.09
MR	46.5917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.13136
PM7_Total_Energy_ev	-1976.82575
PM7_Electronic_Energy_ev	-9957.38883
PM7_Dipole_Debye	5.50119
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	180.48
PM7_COSMO_Volue_cubic_ang	181.13
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-5.096
PM7_Electronigativity_ev	5.096
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	3.0408918032786887
OPENEYE_Name	5-hydroxy-1~{H}-quinolin-2-one
SMILES	c1cc2c(c(c1)O)ccc(=O)[nH]2
Canonical_SMILES	O=c1ccc2c([nH]1)cccc2O
InChI	1/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)/f/h10H
InChI_3D	1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,2,3,7,8,4,5,6,9,10,12,11/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s8;s5s9;d9;s6;s1;s2;s3;s7;s8;s10;s12;/rC:0,1.0089,0;.8707,1.5185,0;;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;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;
Duplicates	ChEBI48995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48995.sdf