CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186407 (2528258)

Formula C₁₅H₁₀BrN₃O

MW 328.17

InChIKey OTZJOXQOXDQNDN-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 3.3

logP 3.7176

PSA 54.88

MR 81.4522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.67994

PM7_Total_Energy_ev -3052.91914

PM7_Electronic_Energy_ev -19911.81106

PM7_Dipole_Debye 3.84824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 295.72

PM7_COSMO_Volue_cubic_ang 318.64

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 3.4885442403445026

OPENEYE_Name 6-bromo-~{N}-(8-quinolyl)pyridine-3-carboxamide

SMILES c1cc2cccnc2c(c1)NC(=O)c3ccc(nc3)Br

Canonical_SMILES Brc1ccc(cn1)C(=O)Nc1cccc2c1nccc2

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

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

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,13,14,12,15,20,16,17,18,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHH/rB:;d1;d2;;s1;d5;s2;;s3s4;s5d9;d10;d6s12;s7;s11;d8s12;s9d14;s13s15;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-.8607,4.5198,0;0,1.0089,0;-.865,5.5198,0;3.4848,1.0014,0;.8745,4.5224,0;1.7371,0,0;.0047,4.0185,0;1.7414,1.0089,0;.8707,1.5185,0;.0048,6.0237,0;.0047,3.0185,0;2.6125,1.5125,0;.8789,5.5275,0;.8707,2.5185,0;-.8614,2.5185,0;.0004,7.0236,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-1.2933,4.2691,0;-.4338,1.2576,0;-1.2987,5.7685,0;3.9191,1.2491,0;1.3071,4.2717,0;1.3037,2.7685,0;

Duplicates CHEMBL5186407

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186407.sdf

Formula	C₁₅H₁₀BrN₃O
MW	328.17
InChIKey	OTZJOXQOXDQNDN-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	3.3
logP	3.7176
PSA	54.88
MR	81.4522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.67994
PM7_Total_Energy_ev	-3052.91914
PM7_Electronic_Energy_ev	-19911.81106
PM7_Dipole_Debye	3.84824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	295.72
PM7_COSMO_Volue_cubic_ang	318.64
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	3.4885442403445026
OPENEYE_Name	6-bromo-~{N}-(8-quinolyl)pyridine-3-carboxamide
SMILES	c1cc2cccnc2c(c1)NC(=O)c3ccc(nc3)Br
Canonical_SMILES	Brc1ccc(cn1)C(=O)Nc1cccc2c1nccc2
InChI	1/C15H10BrN3O/c16-13-7-6-11(9-18-13)15(20)19-12-5-1-3-10-4-2-8-17-14(10)12/h1-9H,(H,19,20)/f/h19H
InChI_3D	1S/C15H10BrN3O/c16-13-7-6-11(9-18-13)15(20)19-12-5-1-3-10-4-2-8-17-14(10)12/h1-9H,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,13,14,12,15,20,16,17,18,19/F:m/rA:30nCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHH/rB:;d1;d2;;s1;d5;s2;;s3s4;s5d9;d10;d6s12;s7;s11;d8s12;s9d14;s13s15;d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;-.8607,4.5198,0;0,1.0089,0;-.865,5.5198,0;3.4848,1.0014,0;.8745,4.5224,0;1.7371,0,0;.0047,4.0185,0;1.7414,1.0089,0;.8707,1.5185,0;.0048,6.0237,0;.0047,3.0185,0;2.6125,1.5125,0;.8789,5.5275,0;.8707,2.5185,0;-.8614,2.5185,0;.0004,7.0236,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-1.2933,4.2691,0;-.4338,1.2576,0;-1.2987,5.7685,0;3.9191,1.2491,0;1.3071,4.2717,0;1.3037,2.7685,0;
Duplicates	CHEMBL5186407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186407.sdf