CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48490_t1 (14021)

Formula C₉H₇NO₂

MW 161.16

InChIKey AQLYZDRHNHZHIS-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 -46.926

PM7_Total_Energy_ev -1976.73344

PM7_Electronic_Energy_ev -9865.00054

PM7_Dipole_Debye 3.82697

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 181.63

PM7_COSMO_Volue_cubic_ang 182.52

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.818

PM7_Global_Hardness_ev 3.909

PM7_Global_Softness_ev 0.2558199027884369

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -0.97725

PM7_Electrophilicity_ev 3.2529865694551034

OPENEYE_Name 6-hydroxy-1~{H}-quinolin-2-one

SMILES c1cc(=O)[nH]c2c1cc(cc2)O

Canonical_SMILES Oc1ccc2c(c1)ccc(=O)[nH]2

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

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

AuxInfo 1/1/N:1,3,2,4,5,6,8,7,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:;d2;d1;;s1s5;s2d6;s3d5;s4;s7s9;s8;d9;s1;s2;s3;s4;s5;s10;s11;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;2.614,2.0125,0;-.8646,-1.0013,0;

Duplicates ChEBI48490_t1;ChEBI48996

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t1.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	AQLYZDRHNHZHIS-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	-46.926
PM7_Total_Energy_ev	-1976.73344
PM7_Electronic_Energy_ev	-9865.00054
PM7_Dipole_Debye	3.82697
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	181.63
PM7_COSMO_Volue_cubic_ang	182.52
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.818
PM7_Global_Hardness_ev	3.909
PM7_Global_Softness_ev	0.2558199027884369
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-0.97725
PM7_Electrophilicity_ev	3.2529865694551034
OPENEYE_Name	6-hydroxy-1~{H}-quinolin-2-one
SMILES	c1cc(=O)[nH]c2c1cc(cc2)O
Canonical_SMILES	Oc1ccc2c(c1)ccc(=O)[nH]2
InChI	1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h10H
InChI_3D	1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,3,2,4,5,6,8,7,9,10,11,12/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:;d2;d1;;s1s5;s2d6;s3d5;s4;s7s9;s8;d9;s1;s2;s3;s4;s5;s10;s11;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;2.614,2.0125,0;-.8646,-1.0013,0;
Duplicates	ChEBI48490_t1;ChEBI48996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48490_t1.sdf