CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1588_t1 (371)

Formula C₁₀H₉NO

MW 159.19

InChIKey POYSUXIHCXBJPN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.8365

PSA 32.86

MR 49.5347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.77472

PM7_Total_Energy_ev -1831.5287

PM7_Electronic_Energy_ev -9771.35466

PM7_Dipole_Debye 3.51125

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 189.72

PM7_COSMO_Volue_cubic_ang 192.12

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 2.9248912518124697

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

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

Canonical_SMILES O=c1[nH]c2ccccc2cc1C

InChI 1/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)

AuxInfo 1/1/N:10,1,2,3,4,5,7,6,8,9,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;s7;s8s9;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.5961,-.0805,0;4.0913,-.9438,0;4.7753,-.7646,0;2.614,2.0125,0;

Duplicates ChEBI1588_t1;ChEBI20114

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t1.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	POYSUXIHCXBJPN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.8365
PSA	32.86
MR	49.5347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.77472
PM7_Total_Energy_ev	-1831.5287
PM7_Electronic_Energy_ev	-9771.35466
PM7_Dipole_Debye	3.51125
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	189.72
PM7_COSMO_Volue_cubic_ang	192.12
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	2.9248912518124697
OPENEYE_Name	3-methyl-1~{H}-quinolin-2-one
SMILES	c1ccc2c(c1)cc(c(=O)[nH]2)C
Canonical_SMILES	O=c1[nH]c2ccccc2cc1C
InChI	1/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,2,3,4,5,7,6,8,9,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;s7;s8s9;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3437,-.5122,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;4.5961,-.0805,0;4.0913,-.9438,0;4.7753,-.7646,0;2.614,2.0125,0;
Duplicates	ChEBI1588_t1;ChEBI20114
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1588_t1.sdf