CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103759 (3869)

Formula C₁₆H₁₂N₂

MW 232.28

InChIKey OPPMNBYHIZCEGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 0

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 4.06

logP 3.8106

PSA 25.78

MR 72.904

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.10724

PM7_Total_Energy_ev -2498.53273

PM7_Electronic_Energy_ev -15936.95719

PM7_Dipole_Debye 0.29743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 269.4

PM7_COSMO_Volue_cubic_ang 285.35

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 3.1832607753431255

OPENEYE_Name 5-phenyl-2-(2-pyridyl)pyridine

SMILES c1ccc(cc1)c2ccc(nc2)c3ccccn3

Canonical_SMILES c1ccc(cc1)c1ccc(nc1)c1ccccn1

InChI 1/C16H12N2/c1-2-6-13(7-3-1)14-9-10-16(18-12-14)15-8-4-5-11-17-15/h1-12H

InChI_3D 1S/C16H12N2/c1-2-6-13(7-3-1)14-9-10-16(18-12-14)15-8-4-5-11-17-15/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,13,14,15,16,17,18/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;d8;s5;;d6s7;s8d12s13;d9;s10s15;d11s15;s12d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:6.097,4.4758,0;6.0925,3.4758,0;5.2361,4.9847,0;;-.8675,.4975,0;5.2183,2.9796,0;4.3619,4.4885,0;3.4701,1.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;4.3486,3.4834,0;3.4789,2.9898,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.735,3.0053,0;6.5318,4.7226,0;6.5241,3.2232,0;5.2405,5.4847,0;0,-.5,0;-1.3001,.2469,0;5.2161,2.4796,0;3.9315,4.7429,0;3.9016,1.7373,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;

Duplicates CHEMBL103759

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103759.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103759.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103759.sdf

Formula	C₁₆H₁₂N₂
MW	232.28
InChIKey	OPPMNBYHIZCEGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	0
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	4.06
logP	3.8106
PSA	25.78
MR	72.904
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.10724
PM7_Total_Energy_ev	-2498.53273
PM7_Electronic_Energy_ev	-15936.95719
PM7_Dipole_Debye	0.29743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	269.4
PM7_COSMO_Volue_cubic_ang	285.35
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	3.1832607753431255
OPENEYE_Name	5-phenyl-2-(2-pyridyl)pyridine
SMILES	c1ccc(cc1)c2ccc(nc2)c3ccccn3
Canonical_SMILES	c1ccc(cc1)c1ccc(nc1)c1ccccn1
InChI	1/C16H12N2/c1-2-6-13(7-3-1)14-9-10-16(18-12-14)15-8-4-5-11-17-15/h1-12H
InChI_3D	1S/C16H12N2/c1-2-6-13(7-3-1)14-9-10-16(18-12-14)15-8-4-5-11-17-15/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,13,14,15,16,17,18/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;d8;s5;;d6s7;s8d12s13;d9;s10s15;d11s15;s12d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:6.097,4.4758,0;6.0925,3.4758,0;5.2361,4.9847,0;;-.8675,.4975,0;5.2183,2.9796,0;4.3619,4.4885,0;3.4701,1.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;4.3486,3.4834,0;3.4789,2.9898,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.735,3.0053,0;6.5318,4.7226,0;6.5241,3.2232,0;5.2405,5.4847,0;0,-.5,0;-1.3001,.2469,0;5.2161,2.4796,0;3.9315,4.7429,0;3.9016,1.7373,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;
Duplicates	CHEMBL103759
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103759.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103759.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103759.sdf