CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108309_t1 (8868)

Formula C₁₆H₉N₂O₂

MW 261.26

InChIKey QWAUTSIJEQPINR-UFCKWKQRNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.5675

PSA 65.98

MR 78.065

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.53911

PM7_Total_Energy_ev -3050.66709

PM7_Electronic_Energy_ev -20111.40705

PM7_Dipole_Debye 9.53094

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.233

PM7_LUMO_Energy_ev 1.671

PM7_COSMO_Area_square_ang 263.67

PM7_COSMO_Volue_cubic_ang 286.43

PM7_Electron_Affinity_ev -1.671

PM7_Ionization_Energy_ev 5.233

PM7_Energy_Gap_ev 6.904

PM7_Global_Hardness_ev 3.452

PM7_Global_Softness_ev 0.28968713789107764

PM7_Chemical_Potential_ev -1.781

PM7_Electronigativity_ev 1.781

PM7_Back_Donation_Energy_ev -0.863

PM7_Electrophilicity_ev 0.45943815179606023

OPENEYE_Name 10~{H}-indolo[3,2-b]quinoline-11-carboxylate

SMILES c1ccc2c(c1)c(c3c(n2)c4ccccc4[nH]3)C(=O)[O-]

Canonical_SMILES OC(=O)c1c2ccccc2nc2c1[nH]c1c2cccc1

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/h1-8,18H,(H,19,20)/p-1/fC16H9N2O2/q-1

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/h1-8,18H,(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:m/E:m/rA:29nCCCCCCCCCCCCCCCCNNOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s5;d9;d11;s12s13;d10s12;s11;s13s15;s6d14;d16;s16;s1;s2;s3;s4;s7;s8;s9;s10;s17;/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;4.3386,1.0126,0;

Duplicates CHEMBL108309_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t1.sdf

Formula	C₁₆H₉N₂O₂
MW	261.26
InChIKey	QWAUTSIJEQPINR-UFCKWKQRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.5675
PSA	65.98
MR	78.065
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.53911
PM7_Total_Energy_ev	-3050.66709
PM7_Electronic_Energy_ev	-20111.40705
PM7_Dipole_Debye	9.53094
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.233
PM7_LUMO_Energy_ev	1.671
PM7_COSMO_Area_square_ang	263.67
PM7_COSMO_Volue_cubic_ang	286.43
PM7_Electron_Affinity_ev	-1.671
PM7_Ionization_Energy_ev	5.233
PM7_Energy_Gap_ev	6.904
PM7_Global_Hardness_ev	3.452
PM7_Global_Softness_ev	0.28968713789107764
PM7_Chemical_Potential_ev	-1.781
PM7_Electronigativity_ev	1.781
PM7_Back_Donation_Energy_ev	-0.863
PM7_Electrophilicity_ev	0.45943815179606023
OPENEYE_Name	10~{H}-indolo[3,2-b]quinoline-11-carboxylate
SMILES	c1ccc2c(c1)c(c3c(n2)c4ccccc4[nH]3)C(=O)[O-]
Canonical_SMILES	OC(=O)c1c2ccccc2nc2c1[nH]c1c2cccc1
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/h1-8,18H,(H,19,20)/p-1/fC16H9N2O2/q-1
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/h1-8,18H,(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:m/E:m/rA:29nCCCCCCCCCCCCCCCCNNOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s5;d9;d11;s12s13;d10s12;s11;s13s15;s6d14;d16;s16;s1;s2;s3;s4;s7;s8;s9;s10;s17;/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;4.3386,1.0126,0;
Duplicates	CHEMBL108309_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108309_t1.sdf