CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185607 (2527402)

Formula C₁₅H₁₀BrN₃O

MW 328.17

InChIKey AXPXHKFZFFRHHJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

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 2.9

logP 3.7176

PSA 54.88

MR 81.4522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.58262

PM7_Total_Energy_ev -3052.85901

PM7_Electronic_Energy_ev -20138.94419

PM7_Dipole_Debye 1.04345

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.573

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 293.88

PM7_COSMO_Volue_cubic_ang 317.8

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 8.573

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.3574597839548646

OPENEYE_Name 6-bromo-~{N}-(8-quinolyl)pyridine-2-carboxamide

SMILES c1cc2cccnc2c(c1)NC(=O)c3cccc(n3)Br

Canonical_SMILES Brc1cccc(n1)C(=O)Nc1cccc2c1nccc2

InChI 1/C15H10BrN3O/c16-13-8-2-7-12(18-13)15(20)19-11-6-1-4-10-5-3-9-17-14(10)11/h1-9H,(H,19,20)/f/h19H

InChI_3D 1S/C15H10BrN3O/c16-13-8-2-7-12(18-13)15(20)19-11-6-1-4-10-5-3-9-17-14(10)11/h1-9H,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,14,11,15,20,16,17,18,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHH/rB:;;d1;d3;s1;d2;s2;s3;s4s5;d10;d6s11;s7;d8;s13;d9s11;d13s14;s12s15;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;.8767,5.5186,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;.8767,4.5185,0;.0136,6.0236,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.0047,4.0185,0;-.8584,5.5236,0;.0047,3.0185,0;2.6125,1.5125,0;-.8673,4.5185,0;.8707,2.5185,0;-.8614,2.5185,0;-1.7214,6.0287,0;-.4326,-.2506,0;1.3105,5.7673,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;1.3093,4.2679,0;.0158,6.5236,0;3.9191,1.2491,0;1.3037,2.7685,0;

Duplicates CHEMBL5185607

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185607.sdf

Formula	C₁₅H₁₀BrN₃O
MW	328.17
InChIKey	AXPXHKFZFFRHHJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
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	2.9
logP	3.7176
PSA	54.88
MR	81.4522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.58262
PM7_Total_Energy_ev	-3052.85901
PM7_Electronic_Energy_ev	-20138.94419
PM7_Dipole_Debye	1.04345
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.573
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	293.88
PM7_COSMO_Volue_cubic_ang	317.8
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	8.573
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.3574597839548646
OPENEYE_Name	6-bromo-~{N}-(8-quinolyl)pyridine-2-carboxamide
SMILES	c1cc2cccnc2c(c1)NC(=O)c3cccc(n3)Br
Canonical_SMILES	Brc1cccc(n1)C(=O)Nc1cccc2c1nccc2
InChI	1/C15H10BrN3O/c16-13-8-2-7-12(18-13)15(20)19-11-6-1-4-10-5-3-9-17-14(10)11/h1-9H,(H,19,20)/f/h19H
InChI_3D	1S/C15H10BrN3O/c16-13-8-2-7-12(18-13)15(20)19-11-6-1-4-10-5-3-9-17-14(10)11/h1-9H,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,14,11,15,20,16,17,18,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHH/rB:;;d1;d3;s1;d2;s2;s3;s4s5;d10;d6s11;s7;d8;s13;d9s11;d13s14;s12s15;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;.8767,5.5186,0;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;.8767,4.5185,0;.0136,6.0236,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.0047,4.0185,0;-.8584,5.5236,0;.0047,3.0185,0;2.6125,1.5125,0;-.8673,4.5185,0;.8707,2.5185,0;-.8614,2.5185,0;-1.7214,6.0287,0;-.4326,-.2506,0;1.3105,5.7673,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;1.3093,4.2679,0;.0158,6.5236,0;3.9191,1.2491,0;1.3037,2.7685,0;
Duplicates	CHEMBL5185607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185607.sdf