CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108309_t0 (8867)

Formula C₁₆H₁₀N₂O₂

MW 262.27

InChIKey ILIWFZGLKQQZIS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 3.5675

PSA 65.98

MR 78.065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.59348

PM7_Total_Energy_ev -3061.19455

PM7_Electronic_Energy_ev -20416.30854

PM7_Dipole_Debye 5.79644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -1.915

PM7_COSMO_Area_square_ang 268.5

PM7_COSMO_Volue_cubic_ang 292.61

PM7_Electron_Affinity_ev 1.915

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 6.568

PM7_Global_Hardness_ev 3.284

PM7_Global_Softness_ev 0.30450669914738127

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -0.821

PM7_Electrophilicity_ev 4.115347289890377

OPENEYE_Name 5~{H}-indolo[3,2-b]quinoline-11-carboxylic acid

SMILES c1ccc2c(c1)c(c-3nc4ccccc4c3[nH]2)C(=O)O

Canonical_SMILES OC(=O)c1c2ccccc2[nH]c2c1nc1c2cccc1

InChI 1/C16H10N2O2/c19-16(20)13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)18-15(13)14/h1-8,17H,(H,19,20)/f/h19H

InChI_3D 1S/C16H10N2O2/c19-16(20)13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)18-15(13)14/h1-8,17H,(H,19,20)

AuxInfo 1/1/N:1,7,2,8,3,9,4,10,5,12,6,15,11,14,13,16,18,17,19,20/E:(19,20)/F:1,7,2,8,3,9,4,10,5,12,6,15,11,14,13,16,18,17,20,19/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s5;s9;d11;d12s13;s10s12;s11;s13d15;s6s14;d16;s16;s1;s2;s3;s4;s7;s8;s9;s10;s18;s20;/rC:;.0042,-1.0111,0;.8719,.5038,0;.8754,-1.5086,0;1.7424,.0018,0;1.7418,-1.0055,0;6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4792,.0014,0;3.4762,-1.004,0;5.2154,.0036,0;2.612,1.5047,0;4.3407,.5126,0;2.6102,-1.5042,0;3.4783,2.0042,0;1.7463,2.0052,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;.8772,-2.0086,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;1.7465,2.5052,0;

Duplicates CHEMBL108309_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t0.sdf

Formula	C₁₆H₁₀N₂O₂
MW	262.27
InChIKey	ILIWFZGLKQQZIS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	3.5675
PSA	65.98
MR	78.065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.59348
PM7_Total_Energy_ev	-3061.19455
PM7_Electronic_Energy_ev	-20416.30854
PM7_Dipole_Debye	5.79644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-1.915
PM7_COSMO_Area_square_ang	268.5
PM7_COSMO_Volue_cubic_ang	292.61
PM7_Electron_Affinity_ev	1.915
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	6.568
PM7_Global_Hardness_ev	3.284
PM7_Global_Softness_ev	0.30450669914738127
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-0.821
PM7_Electrophilicity_ev	4.115347289890377
OPENEYE_Name	5~{H}-indolo[3,2-b]quinoline-11-carboxylic acid
SMILES	c1ccc2c(c1)c(c-3nc4ccccc4c3[nH]2)C(=O)O
Canonical_SMILES	OC(=O)c1c2ccccc2[nH]c2c1nc1c2cccc1
InChI	1/C16H10N2O2/c19-16(20)13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)18-15(13)14/h1-8,17H,(H,19,20)/f/h19H
InChI_3D	1S/C16H10N2O2/c19-16(20)13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)18-15(13)14/h1-8,17H,(H,19,20)
AuxInfo	1/1/N:1,7,2,8,3,9,4,10,5,12,6,15,11,14,13,16,18,17,19,20/E:(19,20)/F:1,7,2,8,3,9,4,10,5,12,6,15,11,14,13,16,18,17,20,19/rA:30nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s5;s9;d11;d12s13;s10s12;s11;s13d15;s6s14;d16;s16;s1;s2;s3;s4;s7;s8;s9;s10;s18;s20;/rC:;.0042,-1.0111,0;.8719,.5038,0;.8754,-1.5086,0;1.7424,.0018,0;1.7418,-1.0055,0;6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4792,.0014,0;3.4762,-1.004,0;5.2154,.0036,0;2.612,1.5047,0;4.3407,.5126,0;2.6102,-1.5042,0;3.4783,2.0042,0;1.7463,2.0052,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;.8772,-2.0086,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;2.6108,-2.0042,0;1.7465,2.5052,0;
Duplicates	CHEMBL108309_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t0.sdf