CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103507 (3616)

Formula C₁₇H₁₄N₂

MW 246.31

InChIKey RHUGEEIIMYXFOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.119

PSA 25.78

MR 77.87

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.35816

PM7_Total_Energy_ev -2648.69065

PM7_Electronic_Energy_ev -17478.35109

PM7_Dipole_Debye 1.05468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 288

PM7_COSMO_Volue_cubic_ang 307.05

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 3.0915700487507616

OPENEYE_Name 5-(p-tolyl)-2-(2-pyridyl)pyridine

SMILES c1ccnc(c1)c2ccc(cn2)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)c1ccc(nc1)c1ccccn1

InChI 1/C17H14N2/c1-13-5-7-14(8-6-13)15-9-10-17(19-12-15)16-4-2-3-11-18-16/h2-12H,1H3

InChI_3D 1S/C17H14N2/c1-13-5-7-14(8-6-13)15-9-10-17(19-12-15)16-4-2-3-11-18-16/h2-12H,1H3

AuxInfo 1/0/N:17,1,2,8,6,7,3,4,5,9,10,11,14,12,13,15,16,18,19/E:(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;s2;;s3d4;s5d11s12;s6d7;d8;s9s15;s14;d10s15;s11d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:;-.8675,.4975,0;5.2006,3.0053,0;4.3309,4.5066,0;2.6025,3.5028,0;6.0704,3.5092,0;5.2007,5.0105,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;4.3353,3.5066,0;3.47,3.0053,0;6.0749,4.5143,0;.8675,1.5027,0;1.735,2.0001,0;6.9402,5.0156,0;0,2.0104,0;2.6025,1.4924,0;0,-.5,0;-1.3001,.2469,0;5.2006,2.5053,0;3.8972,4.7554,0;2.6025,4.0028,0;6.5031,3.2585,0;5.1985,5.5105,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;7.1908,4.5829,0;6.6896,5.4482,0;7.3728,5.2662,0;

Duplicates CHEMBL103507

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103507.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103507.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103507.sdf

Formula	C₁₇H₁₄N₂
MW	246.31
InChIKey	RHUGEEIIMYXFOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.119
PSA	25.78
MR	77.87
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.35816
PM7_Total_Energy_ev	-2648.69065
PM7_Electronic_Energy_ev	-17478.35109
PM7_Dipole_Debye	1.05468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	288
PM7_COSMO_Volue_cubic_ang	307.05
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	3.0915700487507616
OPENEYE_Name	5-(p-tolyl)-2-(2-pyridyl)pyridine
SMILES	c1ccnc(c1)c2ccc(cn2)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)c1ccc(nc1)c1ccccn1
InChI	1/C17H14N2/c1-13-5-7-14(8-6-13)15-9-10-17(19-12-15)16-4-2-3-11-18-16/h2-12H,1H3
InChI_3D	1S/C17H14N2/c1-13-5-7-14(8-6-13)15-9-10-17(19-12-15)16-4-2-3-11-18-16/h2-12H,1H3
AuxInfo	1/0/N:17,1,2,8,6,7,3,4,5,9,10,11,14,12,13,15,16,18,19/E:(5,6)(7,8)/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;s2;;s3d4;s5d11s12;s6d7;d8;s9s15;s14;d10s15;s11d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:;-.8675,.4975,0;5.2006,3.0053,0;4.3309,4.5066,0;2.6025,3.5028,0;6.0704,3.5092,0;5.2007,5.0105,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;4.3353,3.5066,0;3.47,3.0053,0;6.0749,4.5143,0;.8675,1.5027,0;1.735,2.0001,0;6.9402,5.0156,0;0,2.0104,0;2.6025,1.4924,0;0,-.5,0;-1.3001,.2469,0;5.2006,2.5053,0;3.8972,4.7554,0;2.6025,4.0028,0;6.5031,3.2585,0;5.1985,5.5105,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;7.1908,4.5829,0;6.6896,5.4482,0;7.3728,5.2662,0;
Duplicates	CHEMBL103507
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103507.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103507.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103507.sdf