CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108626_t1 (9243)

Formula C₁₆H₁₁N₃O

MW 261.28

InChIKey IXWHNYLTAZPSFL-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 2.92

logP 3.6685

PSA 71.77

MR 79.2006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.67082

PM7_Total_Energy_ev -2966.73994

PM7_Electronic_Energy_ev -20349.93107

PM7_Dipole_Debye 2.99861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 269.7

PM7_COSMO_Volue_cubic_ang 293.69

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 6.942

PM7_Global_Hardness_ev 3.471

PM7_Global_Softness_ev 0.28810141169691733

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -0.86775

PM7_Electrophilicity_ev 3.7276820800921926

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

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

Canonical_SMILES NC(=O)c1c2ccccc2nc2c1[nH]c1c2cccc1

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/h1-8,19H,(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/h1-8,19H,(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;;d7;s7;s8;s5;d9;d11;s12s13;d10s12;s11;s13s15;s6d14;s16;d16;s1;s2;s3;s4;s7;s8;s9;s10;s17;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;2.6124,2.2547,0;4.3407,.5126,0;2.6102,-1.5042,0;1.7467,2.7552,0;3.4787,2.7542,0;-.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;1.3135,2.5054,0;1.7469,3.2552,0;

Duplicates CHEMBL108626_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t1.sdf

Formula	C₁₆H₁₁N₃O
MW	261.28
InChIKey	IXWHNYLTAZPSFL-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	2.92
logP	3.6685
PSA	71.77
MR	79.2006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.67082
PM7_Total_Energy_ev	-2966.73994
PM7_Electronic_Energy_ev	-20349.93107
PM7_Dipole_Debye	2.99861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	269.7
PM7_COSMO_Volue_cubic_ang	293.69
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	6.942
PM7_Global_Hardness_ev	3.471
PM7_Global_Softness_ev	0.28810141169691733
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-0.86775
PM7_Electrophilicity_ev	3.7276820800921926
OPENEYE_Name	10~{H}-indolo[3,2-b]quinoline-11-carboxamide
SMILES	c1ccc2c(c1)c(c3c(n2)c4ccccc4[nH]3)C(=O)N
Canonical_SMILES	NC(=O)c1c2ccccc2nc2c1[nH]c1c2cccc1
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/h1-8,19H,(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/h1-8,19H,(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;;d7;s7;s8;s5;d9;d11;s12s13;d10s12;s11;s13s15;s6d14;s16;d16;s1;s2;s3;s4;s7;s8;s9;s10;s17;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;2.6124,2.2547,0;4.3407,.5126,0;2.6102,-1.5042,0;1.7467,2.7552,0;3.4787,2.7542,0;-.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;1.3135,2.5054,0;1.7469,3.2552,0;
Duplicates	CHEMBL108626_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108626_t1.sdf