CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48987 (14142)

Formula C₉H₇NO₂

MW 161.16

InChIKey DBSPUDKBNOZFMX-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 -49.54554

PM7_Total_Energy_ev -1976.84768

PM7_Electronic_Energy_ev -9869.06042

PM7_Dipole_Debye 5.25408

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 181.89

PM7_COSMO_Volue_cubic_ang 181.58

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 3.077175119617225

OPENEYE_Name 7-hydroxy-1~{H}-quinolin-2-one

SMILES c1cc(cc2c1ccc(=O)[nH]2)O

Canonical_SMILES Oc1ccc2c(c1)[nH]c(=O)cc2

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

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

AuxInfo 1/1/N:1,7,2,8,3,4,6,5,9,10,12,11/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s5s9;d9;s6;s1;s2;s3;s7;s8;s10;s12;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.2998,1.2551,0;

Duplicates ChEBI48987

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48987.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	DBSPUDKBNOZFMX-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	-49.54554
PM7_Total_Energy_ev	-1976.84768
PM7_Electronic_Energy_ev	-9869.06042
PM7_Dipole_Debye	5.25408
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	181.89
PM7_COSMO_Volue_cubic_ang	181.58
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	3.077175119617225
OPENEYE_Name	7-hydroxy-1~{H}-quinolin-2-one
SMILES	c1cc(cc2c1ccc(=O)[nH]2)O
Canonical_SMILES	Oc1ccc2c(c1)[nH]c(=O)cc2
InChI	1/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)/f/h10H
InChI_3D	1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,7,2,8,3,4,6,5,9,10,12,11/F:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s5s9;d9;s6;s1;s2;s3;s7;s8;s10;s12;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6125,1.5125,0;4.3535,1.4968,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-1.2998,1.2551,0;
Duplicates	ChEBI48987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48987.sdf