CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102610 (2755)

Formula C₁₆H₁₂BrN₃O

MW 342.19

InChIKey PKQRVSKZCPAWNI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

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 2.58

logP 3.7132

PSA 54.88

MR 84.7212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.75863

PM7_Total_Energy_ev -3202.62423

PM7_Electronic_Energy_ev -21521.36962

PM7_Dipole_Debye 1.89763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -1.836

PM7_COSMO_Area_square_ang 316.72

PM7_COSMO_Volue_cubic_ang 342.75

PM7_Electron_Affinity_ev 1.836

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -5.6755

PM7_Electronigativity_ev 5.6755

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 4.194725908321396

OPENEYE_Name ~{N}-[(4-bromophenyl)methyl]-1,6-naphthyridine-2-carboxamide

SMILES c1cc(nc2c1cncc2)C(=O)NCc3ccc(cc3)Br

Canonical_SMILES Brc1ccc(cc1)CNC(=O)c1ccc2c(n1)ccnc2

InChI 1/C16H12BrN3O/c17-13-4-1-11(2-5-13)9-19-16(21)15-6-3-12-10-18-8-7-14(12)20-15/h1-8,10H,9H2,(H,19,21)/f/h19H

InChI_3D 1S/C16H12BrN3O/c17-13-4-1-11(2-5-13)9-19-16(21)15-6-3-12-10-18-8-7-14(12)20-15/h1-8,10H,9H2,(H,19,21)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,16,9,11,10,13,12,14,15,21,17,19,18,20/E:(1,2)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;;s1s9;s2d3;s7d10;s4d5;s6;s14;s11;s8d9;s12d14;s15s16;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s19;/rC:-.8766,-.498,0;2.6181,4.4948,0;3.4776,2.9877,0;3.4913,4.9928,0;4.3508,3.4856,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;2.6157,3.4948,0;-1.7391,1.0162,0;4.3621,4.4907,0;.0043,1.0087,0;.873,1.5041,0;1.747,2.9994,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;5.2307,4.9861,0;-.8794,-.998,0;2.1861,4.7465,0;3.4742,2.4877,0;3.4925,5.4928,0;4.7817,3.232,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;1.9947,2.5651,0;1.4993,3.4338,0;.4466,2.7564,0;

Duplicates CHEMBL102610

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102610.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102610.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102610.sdf

Formula	C₁₆H₁₂BrN₃O
MW	342.19
InChIKey	PKQRVSKZCPAWNI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
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	2.58
logP	3.7132
PSA	54.88
MR	84.7212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.75863
PM7_Total_Energy_ev	-3202.62423
PM7_Electronic_Energy_ev	-21521.36962
PM7_Dipole_Debye	1.89763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-1.836
PM7_COSMO_Area_square_ang	316.72
PM7_COSMO_Volue_cubic_ang	342.75
PM7_Electron_Affinity_ev	1.836
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-5.6755
PM7_Electronigativity_ev	5.6755
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	4.194725908321396
OPENEYE_Name	~{N}-[(4-bromophenyl)methyl]-1,6-naphthyridine-2-carboxamide
SMILES	c1cc(nc2c1cncc2)C(=O)NCc3ccc(cc3)Br
Canonical_SMILES	Brc1ccc(cc1)CNC(=O)c1ccc2c(n1)ccnc2
InChI	1/C16H12BrN3O/c17-13-4-1-11(2-5-13)9-19-16(21)15-6-3-12-10-18-8-7-14(12)20-15/h1-8,10H,9H2,(H,19,21)/f/h19H
InChI_3D	1S/C16H12BrN3O/c17-13-4-1-11(2-5-13)9-19-16(21)15-6-3-12-10-18-8-7-14(12)20-15/h1-8,10H,9H2,(H,19,21)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,16,9,11,10,13,12,14,15,21,17,19,18,20/E:(1,2)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHH/rB:;;d2;s3;d1;;d7;;s1s9;s2d3;s7d10;s4d5;s6;s14;s11;s8d9;s12d14;s15s16;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s19;/rC:-.8766,-.498,0;2.6181,4.4948,0;3.4776,2.9877,0;3.4913,4.9928,0;4.3508,3.4856,0;;-2.6098,1.5258,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;2.6157,3.4948,0;-1.7391,1.0162,0;4.3621,4.4907,0;.0043,1.0087,0;.873,1.5041,0;1.747,2.9994,0;-3.4805,.0073,0;-.868,1.5198,0;.8783,2.5041,0;1.7363,.9995,0;5.2307,4.9861,0;-.8794,-.998,0;2.1861,4.7465,0;3.4742,2.4877,0;3.4925,5.4928,0;4.7817,3.232,0;.4316,-.2524,0;-2.6098,2.0258,0;-3.9143,1.2649,0;-2.6093,-.992,0;1.9947,2.5651,0;1.4993,3.4338,0;.4466,2.7564,0;
Duplicates	CHEMBL102610
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102610.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102610.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102610.sdf