CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29216 (8613)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey FSCXZVPPDJYLDD-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 0.53

logP 1.5421

PSA 53.09

MR 51.5577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.05745

PM7_Total_Energy_ev -2126.39861

PM7_Electronic_Energy_ev -11532.00618

PM7_Dipole_Debye 5.11715

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 197.16

PM7_COSMO_Volue_cubic_ang 201.72

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.6667603991732336

OPENEYE_Name 3-hydroxy-2-methyl-1~{H}-quinolin-4-one

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

Canonical_SMILES Cc1[nH]c2ccccc2c(=O)c1O

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

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

AuxInfo 1/1/N:10,1,2,3,4,9,5,6,8,7,11,13,12/F:m/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;s9;s6s9;d7;s8;s1;s2;s3;s4;s10;s10;s10;s11;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.614,2.0125,0;4.7781,-.2646,0;

Duplicates ChEBI29216

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29216.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	FSCXZVPPDJYLDD-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	0.53
logP	1.5421
PSA	53.09
MR	51.5577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.05745
PM7_Total_Energy_ev	-2126.39861
PM7_Electronic_Energy_ev	-11532.00618
PM7_Dipole_Debye	5.11715
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	197.16
PM7_COSMO_Volue_cubic_ang	201.72
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.6667603991732336
OPENEYE_Name	3-hydroxy-2-methyl-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)c(c([nH]2)C)O
Canonical_SMILES	Cc1[nH]c2ccccc2c(=O)c1O
InChI	1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)
AuxInfo	1/1/N:10,1,2,3,4,9,5,6,8,7,11,13,12/F:m/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;s9;s6s9;d7;s8;s1;s2;s3;s4;s10;s10;s10;s11;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;2.614,2.0125,0;4.7781,-.2646,0;
Duplicates	ChEBI29216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29216.sdf