CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101567 (1659)

Formula C₁₆H₁₂N₂

MW 232.28

InChIKey VWOLLRYTQSHWSY-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 90.76564

PM7_Total_Energy_ev -2498.53876

PM7_Electronic_Energy_ev -16127.13004

PM7_Dipole_Debye 0.40415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 268.63

PM7_COSMO_Volue_cubic_ang 285.03

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.242

PM7_Electronigativity_ev 5.242

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 3.168653597785978

OPENEYE_Name 4-phenyl-2-(2-pyridyl)pyridine

SMILES c1ccc(cc1)c2ccnc(c2)c3ccccn3

Canonical_SMILES c1ccc(cc1)c1ccnc(c1)c1ccccn1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14,15,16,17,18/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;d6s7;s9d10s13;d8;s10s15;d11s15;s12d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:2.6025,6.5132,0;3.47,6.0157,0;1.735,6.0157,0;;-.8675,.4975,0;3.47,5.0105,0;1.735,5.0105,0;.8675,.4975,0;3.47,3.0053,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;2.6025,4.5028,0;2.6025,3.5028,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,1.4924,0;2.6025,7.0132,0;3.9026,6.2664,0;1.3023,6.2664,0;0,-.5,0;-1.3001,.2469,0;3.9037,4.7618,0;1.3012,4.7618,0;1.3001,.2469,0;3.9026,3.256,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;

Duplicates CHEMBL101567

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101567.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101567.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101567.sdf

Formula	C₁₆H₁₂N₂
MW	232.28
InChIKey	VWOLLRYTQSHWSY-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	90.76564
PM7_Total_Energy_ev	-2498.53876
PM7_Electronic_Energy_ev	-16127.13004
PM7_Dipole_Debye	0.40415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	268.63
PM7_COSMO_Volue_cubic_ang	285.03
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.242
PM7_Electronigativity_ev	5.242
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	3.168653597785978
OPENEYE_Name	4-phenyl-2-(2-pyridyl)pyridine
SMILES	c1ccc(cc1)c2ccnc(c2)c3ccccn3
Canonical_SMILES	c1ccc(cc1)c1ccnc(c1)c1ccccn1
InChI	1/C16H12N2/c1-2-6-13(7-3-1)14-9-11-18-16(12-14)15-8-4-5-10-17-15/h1-12H
InChI_3D	1S/C16H12N2/c1-2-6-13(7-3-1)14-9-11-18-16(12-14)15-8-4-5-10-17-15/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,12,10,13,14,15,16,17,18/E:(2,3)(6,7)/rA:30nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;d6s7;s9d10s13;d8;s10s15;d11s15;s12d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:2.6025,6.5132,0;3.47,6.0157,0;1.735,6.0157,0;;-.8675,.4975,0;3.47,5.0105,0;1.735,5.0105,0;.8675,.4975,0;3.47,3.0053,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;2.6025,4.5028,0;2.6025,3.5028,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,1.4924,0;2.6025,7.0132,0;3.9026,6.2664,0;1.3023,6.2664,0;0,-.5,0;-1.3001,.2469,0;3.9037,4.7618,0;1.3012,4.7618,0;1.3001,.2469,0;3.9026,3.256,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;
Duplicates	CHEMBL101567
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101567.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101567.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101567.sdf