CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194391 (107639)

Formula C₁₀H₉NO

MW 159.19

InChIKey NWINIEGDLHHNLH-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 1.41

logP 1.8365

PSA 32.86

MR 49.5347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.42461

PM7_Total_Energy_ev -1831.2514

PM7_Electronic_Energy_ev -9783.57698

PM7_Dipole_Debye 6.19341

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 189.85

PM7_COSMO_Volue_cubic_ang 192.13

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.304

PM7_Global_Hardness_ev 4.152

PM7_Global_Softness_ev 0.24084778420038536

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.038

PM7_Electrophilicity_ev 2.562592605973025

OPENEYE_Name 2-methyl-1~{H}-quinolin-4-one

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

Canonical_SMILES Cc1cc(=O)c2c([nH]1)cccc2

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

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

AuxInfo 1/1/N:10,1,2,3,4,7,9,5,6,8,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;d7;s9;s6s9;d8;s1;s2;s3;s4;s7;s10;s10;s10;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.614,2.0125,0;

Duplicates ChEBI194391

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194391.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194391.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194391.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	NWINIEGDLHHNLH-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	1.41
logP	1.8365
PSA	32.86
MR	49.5347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.42461
PM7_Total_Energy_ev	-1831.2514
PM7_Electronic_Energy_ev	-9783.57698
PM7_Dipole_Debye	6.19341
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	189.85
PM7_COSMO_Volue_cubic_ang	192.13
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.304
PM7_Global_Hardness_ev	4.152
PM7_Global_Softness_ev	0.24084778420038536
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.038
PM7_Electrophilicity_ev	2.562592605973025
OPENEYE_Name	2-methyl-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)cc([nH]2)C
Canonical_SMILES	Cc1cc(=O)c2c([nH]1)cccc2
InChI	1/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12)
AuxInfo	1/1/N:10,1,2,3,4,7,9,5,6,8,11,12/F:m/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;d7;s9;s6s9;d8;s1;s2;s3;s4;s7;s10;s10;s10;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.614,2.0125,0;
Duplicates	ChEBI194391
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194391.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194391.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194391.sdf