CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100112_t0 (117)

Formula C₁₀H₉NO₃

MW 191.19

InChIKey WESHEVMBMNIKSZ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.3581

PSA 55.4

MR 53.4552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.81444

PM7_Total_Energy_ev -2421.82913

PM7_Electronic_Energy_ev -13104.1917

PM7_Dipole_Debye 5.43396

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.974

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 209.08

PM7_COSMO_Volue_cubic_ang 213.16

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.974

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 3.207517748478702

OPENEYE_Name 6-methoxy-1~{H}-quinoline-2,4-dione

SMILES c1cc(cc2c1NC(=O)CC2=O)OC

Canonical_SMILES COc1ccc2c(c1)C(=O)CC(=O)N2

InChI 1/C10H9NO3/c1-14-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-4H,5H2,1H3,(H,11,13)/f/h11H

InChI_3D 1S/C10H9NO3/c1-14-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-4H,5H2,1H3,(H,11,13)

AuxInfo 1/1/N:10,2,1,3,9,6,4,5,7,8,11,12,13,14/F:m/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s7s8;;s5s8;d7;d8;s6s10;s1;s2;s3;s9;s9;s10;s10;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;-1.732,-.0025,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3535,1.4968,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.614,2.0125,0;

Duplicates CHEMBL100112_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.sdf

Formula	C₁₀H₉NO₃
MW	191.19
InChIKey	WESHEVMBMNIKSZ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.3581
PSA	55.4
MR	53.4552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.81444
PM7_Total_Energy_ev	-2421.82913
PM7_Electronic_Energy_ev	-13104.1917
PM7_Dipole_Debye	5.43396
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.974
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	209.08
PM7_COSMO_Volue_cubic_ang	213.16
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.974
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	3.207517748478702
OPENEYE_Name	6-methoxy-1~{H}-quinoline-2,4-dione
SMILES	c1cc(cc2c1NC(=O)CC2=O)OC
Canonical_SMILES	COc1ccc2c(c1)C(=O)CC(=O)N2
InChI	1/C10H9NO3/c1-14-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-4H,5H2,1H3,(H,11,13)/f/h11H
InChI_3D	1S/C10H9NO3/c1-14-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-4H,5H2,1H3,(H,11,13)
AuxInfo	1/1/N:10,2,1,3,9,6,4,5,7,8,11,12,13,14/F:m/rA:23nCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s7s8;;s5s8;d7;d8;s6s10;s1;s2;s3;s9;s9;s10;s10;s10;s11;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;-1.732,-.0025,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3535,1.4968,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;2.614,2.0125,0;
Duplicates	CHEMBL100112_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100112_t0.sdf