CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101201 (1281)

Formula C₁₇H₁₄N₂

MW 246.31

InChIKey SRYGXIFWDOVCIR-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 80.48937

PM7_Total_Energy_ev -2648.71754

PM7_Electronic_Energy_ev -17747.10196

PM7_Dipole_Debye 0.31587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 287.58

PM7_COSMO_Volue_cubic_ang 303.77

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -5.182

PM7_Electronigativity_ev 5.182

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 3.0929652153881593

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

SMILES c1ccc(cc1)c2ccnc(c2)c3cc(ccn3)C

Canonical_SMILES Cc1ccnc(c1)c1nccc(c1)c1ccccc1

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

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

AuxInfo 1/0/N:17,1,2,3,4,5,7,6,11,10,9,8,14,12,13,16,15,19,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;d7;d4s5;s6d8s12;s7d9;s8;s9s15;s14;s10d15;s11d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;0,-1,0;;2.6025,3.5028,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,4.5028,0;0,2.0104,0;2.6025,1.4924,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;2.1025,4.5028,0;3.1025,4.5028,0;2.6025,5.0028,0;

Duplicates CHEMBL101201

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101201.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101201.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101201.sdf

Formula	C₁₇H₁₄N₂
MW	246.31
InChIKey	SRYGXIFWDOVCIR-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	80.48937
PM7_Total_Energy_ev	-2648.71754
PM7_Electronic_Energy_ev	-17747.10196
PM7_Dipole_Debye	0.31587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	287.58
PM7_COSMO_Volue_cubic_ang	303.77
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-5.182
PM7_Electronigativity_ev	5.182
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	3.0929652153881593
OPENEYE_Name	2-(4-methyl-2-pyridyl)-4-phenyl-pyridine
SMILES	c1ccc(cc1)c2ccnc(c2)c3cc(ccn3)C
Canonical_SMILES	Cc1ccnc(c1)c1nccc(c1)c1ccccc1
InChI	1/C17H14N2/c1-13-7-9-18-16(11-13)17-12-15(8-10-19-17)14-5-3-2-4-6-14/h2-12H,1H3
InChI_3D	1S/C17H14N2/c1-13-7-9-18-16(11-13)17-12-15(8-10-19-17)14-5-3-2-4-6-14/h2-12H,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,7,6,11,10,9,8,14,12,13,16,15,19,18/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;d7;d4s5;s6d8s12;s7d9;s8;s9s15;s14;s10d15;s11d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;0,-1,0;;2.6025,3.5028,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,4.5028,0;0,2.0104,0;2.6025,1.4924,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;2.1025,4.5028,0;3.1025,4.5028,0;2.6025,5.0028,0;
Duplicates	CHEMBL101201
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101201.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101201.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101201.sdf