CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28799_t1 (8414)

Formula C₉H₇NO₂

MW 161.16

InChIKey XFALURCRIGINGT-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 -38.72675

PM7_Total_Energy_ev -1976.37388

PM7_Electronic_Energy_ev -9942.72983

PM7_Dipole_Debye 4.93649

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 180.13

PM7_COSMO_Volue_cubic_ang 180.89

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 2.8274405609973288

OPENEYE_Name 6-hydroxy-1~{H}-quinolin-4-one

SMILES c1cc(cc2c1[nH]ccc2=O)O

Canonical_SMILES Oc1ccc2c(c1)c(=O)cc[nH]2

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

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

AuxInfo 1/1/N:2,1,3,5,4,8,6,7,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;;;d3;s4;s1d6;s2d4;s3s6;s5s7;s8;d9;s1;s2;s3;s4;s5;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;2.6125,1.5125,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;2.614,2.0125,0;-.8646,-1.0013,0;

Duplicates ChEBI28799_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t1.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	XFALURCRIGINGT-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	-38.72675
PM7_Total_Energy_ev	-1976.37388
PM7_Electronic_Energy_ev	-9942.72983
PM7_Dipole_Debye	4.93649
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	180.13
PM7_COSMO_Volue_cubic_ang	180.89
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	2.8274405609973288
OPENEYE_Name	6-hydroxy-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1[nH]ccc2=O)O
Canonical_SMILES	Oc1ccc2c(c1)c(=O)cc[nH]2
InChI	1/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)/f/h10H
InChI_3D	1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:2,1,3,5,4,8,6,7,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;;;d3;s4;s1d6;s2d4;s3s6;s5s7;s8;d9;s1;s2;s3;s4;s5;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;2.6125,1.5125,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;2.614,2.0125,0;-.8646,-1.0013,0;
Duplicates	ChEBI28799_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28799_t1.sdf