CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16569 (5732)

Formula C₉H₇NO₂

MW 161.16

InChIKey BHTNYVRPYQQOMJ-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 0.29

logP 1.2337

PSA 53.09

MR 46.5917

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.78061

PM7_Total_Energy_ev -1976.22759

PM7_Electronic_Energy_ev -9995.67946

PM7_Dipole_Debye 4.7613

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 179.44

PM7_COSMO_Volue_cubic_ang 180.65

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.7718084750128797

OPENEYE_Name 3-hydroxy-1~{H}-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)c(c[nH]2)O

Canonical_SMILES O=c1c(O)c[nH]c2c1cccc2

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

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

AuxInfo 1/1/N:1,2,3,4,7,5,6,9,8,10,12,11/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7s8;s6s7;d8;s9;s1;s2;s3;s4;s7;s10;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.614,2.0125,0;4.7781,-.2646,0;

Duplicates ChEBI16569

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16569.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16569.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16569.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	BHTNYVRPYQQOMJ-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	0.29
logP	1.2337
PSA	53.09
MR	46.5917
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.78061
PM7_Total_Energy_ev	-1976.22759
PM7_Electronic_Energy_ev	-9995.67946
PM7_Dipole_Debye	4.7613
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	179.44
PM7_COSMO_Volue_cubic_ang	180.65
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.7718084750128797
OPENEYE_Name	3-hydroxy-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)c(c[nH]2)O
Canonical_SMILES	O=c1c(O)c[nH]c2c1cccc2
InChI	1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h10H
InChI_3D	1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,2,3,4,7,5,6,9,8,10,12,11/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;d7s8;s6s7;d8;s9;s1;s2;s3;s4;s7;s10;s12;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;2.614,2.0125,0;4.7781,-.2646,0;
Duplicates	ChEBI16569
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16569.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16569.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16569.sdf