CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108626_t0 (9242)

Formula C₁₆H₁₁N₃O

MW 261.28

InChIKey LHPDTHMLUZJFAY-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.6685

PSA 71.77

MR 79.2006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.82613

PM7_Total_Energy_ev -2965.85276

PM7_Electronic_Energy_ev -20312.02183

PM7_Dipole_Debye 5.48018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -1.897

PM7_COSMO_Area_square_ang 268.84

PM7_COSMO_Volue_cubic_ang 293.32

PM7_Electron_Affinity_ev 1.897

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 4.098117596081386

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

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

Canonical_SMILES NC(=O)c1c2ccccc2[nH]c2c1nc1c2cccc1

InChI 1/C16H11N3O/c17-16(20)13-9-5-1-3-7-11(9)18-14-10-6-2-4-8-12(10)19-15(13)14/h1-8,18H,(H2,17,20)/f/h17H2

InChI_3D 1S/C16H11N3O/c17-16(20)13-9-5-1-3-7-11(9)18-14-10-6-2-4-8-12(10)19-15(13)14/h1-8,18H,(H2,17,20)

AuxInfo 1/1/N:1,7,2,8,3,9,4,10,5,12,6,15,11,14,13,16,19,18,17,20/F:m/rA:31nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s5;s9;d11;d12s13;s10s12;s11;s13d15;s6s14;s16;d16;s1;s2;s3;s4;s7;s8;s9;s10;s18;s19;s19;/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;3.9112,1.754,0;3.4786,2.5042,0;

Duplicates CHEMBL108626_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t0.sdf

Formula	C₁₆H₁₁N₃O
MW	261.28
InChIKey	LHPDTHMLUZJFAY-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.6685
PSA	71.77
MR	79.2006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.82613
PM7_Total_Energy_ev	-2965.85276
PM7_Electronic_Energy_ev	-20312.02183
PM7_Dipole_Debye	5.48018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-1.897
PM7_COSMO_Area_square_ang	268.84
PM7_COSMO_Volue_cubic_ang	293.32
PM7_Electron_Affinity_ev	1.897
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	4.098117596081386
OPENEYE_Name	5~{H}-indolo[3,2-b]quinoline-11-carboxamide
SMILES	c1ccc2c(c1)c(c-3nc4ccccc4c3[nH]2)C(=O)N
Canonical_SMILES	NC(=O)c1c2ccccc2[nH]c2c1nc1c2cccc1
InChI	1/C16H11N3O/c17-16(20)13-9-5-1-3-7-11(9)18-14-10-6-2-4-8-12(10)19-15(13)14/h1-8,18H,(H2,17,20)/f/h17H2
InChI_3D	1S/C16H11N3O/c17-16(20)13-9-5-1-3-7-11(9)18-14-10-6-2-4-8-12(10)19-15(13)14/h1-8,18H,(H2,17,20)
AuxInfo	1/1/N:1,7,2,8,3,9,4,10,5,12,6,15,11,14,13,16,19,18,17,20/F:m/rA:31nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s5;s9;d11;d12s13;s10s12;s11;s13d15;s6s14;s16;d16;s1;s2;s3;s4;s7;s8;s9;s10;s18;s19;s19;/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;3.9112,1.754,0;3.4786,2.5042,0;
Duplicates	CHEMBL108626_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t0.sdf