CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1587_t1 (369)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey GODHBZSNKYNBID-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

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 0.96

logP 1.5421

PSA 53.09

MR 51.5577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.17625

PM7_Total_Energy_ev -2126.68511

PM7_Electronic_Energy_ev -11501.23211

PM7_Dipole_Debye 2.9641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 197.33

PM7_COSMO_Volue_cubic_ang 202.73

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -5.007

PM7_Electronigativity_ev 5.007

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 3.0439593249150074

OPENEYE_Name 8-hydroxy-3-methyl-1~{H}-quinolin-2-one

SMILES c1cc2cc(c(=O)[nH]c2c(c1)O)C

Canonical_SMILES O=c1[nH]c2c(O)cccc2cc1C

InChI 1/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)/f/h11H

InChI_3D 1S/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)

AuxInfo 1/1/N:10,1,2,3,4,6,5,8,7,9,11,12,13/F:m/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2s4;d4;d5;d3s7;s6;s6;s7s9;s8;d9;s1;s2;s3;s4;s10;s10;s10;s11;s12;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;.8707,2.5185,0;4.3535,1.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;2.614,2.0125,0;.4377,2.7685,0;

Duplicates ChEBI1587_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t1.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	GODHBZSNKYNBID-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
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	0.96
logP	1.5421
PSA	53.09
MR	51.5577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.17625
PM7_Total_Energy_ev	-2126.68511
PM7_Electronic_Energy_ev	-11501.23211
PM7_Dipole_Debye	2.9641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	197.33
PM7_COSMO_Volue_cubic_ang	202.73
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-5.007
PM7_Electronigativity_ev	5.007
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	3.0439593249150074
OPENEYE_Name	8-hydroxy-3-methyl-1~{H}-quinolin-2-one
SMILES	c1cc2cc(c(=O)[nH]c2c(c1)O)C
Canonical_SMILES	O=c1[nH]c2c(O)cccc2cc1C
InChI	1/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13)
AuxInfo	1/1/N:10,1,2,3,4,6,5,8,7,9,11,12,13/F:m/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2s4;d4;d5;d3s7;s6;s6;s7s9;s8;d9;s1;s2;s3;s4;s10;s10;s10;s11;s12;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;.8707,2.5185,0;4.3535,1.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;2.614,2.0125,0;.4377,2.7685,0;
Duplicates	ChEBI1587_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1587_t1.sdf