CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48989 (14143)

Formula C₁₀H₉NO

MW 159.19

InChIKey XXPVCQMOIBCSDT-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 -12.85587

PM7_Total_Energy_ev -1831.48107

PM7_Electronic_Energy_ev -9812.51919

PM7_Dipole_Debye 4.34211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 188.85

PM7_COSMO_Volue_cubic_ang 192.48

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 2.9914065987384766

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

SMILES c1cc2c(c(c1)C)[nH]c(=O)cc2

Canonical_SMILES O=c1ccc2c([nH]1)c(C)ccc2

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

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

AuxInfo 1/1/N:10,1,3,2,7,8,5,4,9,6,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;s8;s5;s6s9;d9;s1;s2;s3;s7;s8;s10;s10;s10;s11;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.8707,2.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;1.3707,2.5185,0;.8707,3.0185,0;.3707,2.5185,0;2.614,2.0125,0;

Duplicates ChEBI48989

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48989.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	XXPVCQMOIBCSDT-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	-12.85587
PM7_Total_Energy_ev	-1831.48107
PM7_Electronic_Energy_ev	-9812.51919
PM7_Dipole_Debye	4.34211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	188.85
PM7_COSMO_Volue_cubic_ang	192.48
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	2.9914065987384766
OPENEYE_Name	8-methyl-1~{H}-quinolin-2-one
SMILES	c1cc2c(c(c1)C)[nH]c(=O)cc2
Canonical_SMILES	O=c1ccc2c([nH]1)c(C)ccc2
InChI	1/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,3,2,7,8,5,4,9,6,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;s8;s5;s6s9;d9;s1;s2;s3;s7;s8;s10;s10;s10;s11;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5185,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;.8707,2.5185,0;2.6125,1.5125,0;4.3535,1.4968,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;3.9121,-.2597,0;1.3707,2.5185,0;.8707,3.0185,0;.3707,2.5185,0;2.614,2.0125,0;
Duplicates	ChEBI48989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48989.sdf