CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195956 (2538705)

Formula C₁₆H₁₃N₃O

MW 263.3

InChIKey RKDWFTFCSKLONE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

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 2.2

logP 3.7235

PSA 68.01

MR 80.3616

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.21691

PM7_Total_Energy_ev -2993.88707

PM7_Electronic_Energy_ev -19958.81977

PM7_Dipole_Debye 3.35307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 286.28

PM7_COSMO_Volue_cubic_ang 310.63

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 3.3974369066175427

OPENEYE_Name ~{N}-(2-aminophenyl)quinoline-6-carboxamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc3c(c2)cccn3

Canonical_SMILES O=C(c1ccc2c(c1)cccn2)Nc1ccccc1N

InChI 1/C16H13N3O/c17-13-5-1-2-6-15(13)19-16(20)12-7-8-14-11(10-12)4-3-9-18-14/h1-10H,17H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H13N3O/c17-13-5-1-2-6-15(13)19-16(20)12-7-8-14-11(10-12)4-3-9-18-14/h1-10H,17H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,10,9,11,12,14,13,15,16,18,17,19,20/F:m/rA:33nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;;s3;s4s9;s5d9;s6d11;d7;d8s14;s12;d10s13;s14;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;/rC:-3.4687,-3.0103,0;-3.4731,-2.0103,0;3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;-2.6034,-3.5115,0;-2.6033,-1.5064,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;-1.7336,-3.0077,0;-1.7291,-2.0025,0;-.8653,-.5013,0;2.6125,1.5125,0;-.8683,-3.509,0;-.8638,-1.5013,0;-1.732,-.0025,0;-3.9013,-3.2609,0;-3.9068,-1.7615,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;-2.6034,-4.0115,0;-2.6055,-1.0064,0;.8712,-.9993,0;3.9191,1.2491,0;-.4349,-3.2596,0;-.869,-4.009,0;-.4304,-1.7506,0;

Duplicates CHEMBL5195956

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195956.sdf

Formula	C₁₆H₁₃N₃O
MW	263.3
InChIKey	RKDWFTFCSKLONE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
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	2.2
logP	3.7235
PSA	68.01
MR	80.3616
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.21691
PM7_Total_Energy_ev	-2993.88707
PM7_Electronic_Energy_ev	-19958.81977
PM7_Dipole_Debye	3.35307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	286.28
PM7_COSMO_Volue_cubic_ang	310.63
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	3.3974369066175427
OPENEYE_Name	~{N}-(2-aminophenyl)quinoline-6-carboxamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc3c(c2)cccn3
Canonical_SMILES	O=C(c1ccc2c(c1)cccn2)Nc1ccccc1N
InChI	1/C16H13N3O/c17-13-5-1-2-6-15(13)19-16(20)12-7-8-14-11(10-12)4-3-9-18-14/h1-10H,17H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H13N3O/c17-13-5-1-2-6-15(13)19-16(20)12-7-8-14-11(10-12)4-3-9-18-14/h1-10H,17H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,10,9,11,12,14,13,15,16,18,17,19,20/F:m/rA:33nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;s2;;s3;s4s9;s5d9;s6d11;d7;d8s14;s12;d10s13;s14;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;/rC:-3.4687,-3.0103,0;-3.4731,-2.0103,0;3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;-2.6034,-3.5115,0;-2.6033,-1.5064,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;;1.7414,1.0089,0;-1.7336,-3.0077,0;-1.7291,-2.0025,0;-.8653,-.5013,0;2.6125,1.5125,0;-.8683,-3.509,0;-.8638,-1.5013,0;-1.732,-.0025,0;-3.9013,-3.2609,0;-3.9068,-1.7615,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;-2.6034,-4.0115,0;-2.6055,-1.0064,0;.8712,-.9993,0;3.9191,1.2491,0;-.4349,-3.2596,0;-.869,-4.009,0;-.4304,-1.7506,0;
Duplicates	CHEMBL5195956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195956.sdf