CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103652 (3761)

Formula C₁₇H₁₄N₂O

MW 262.31

InChIKey CLSFYUFVFRIOBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.8192

PSA 35.01

MR 79.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.04305

PM7_Total_Energy_ev -2943.46252

PM7_Electronic_Energy_ev -19293.83525

PM7_Dipole_Debye 1.81464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 299.18

PM7_COSMO_Volue_cubic_ang 318.61

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 3.0251362612612613

OPENEYE_Name 5-(4-methoxyphenyl)-2-(2-pyridyl)pyridine

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

Canonical_SMILES COc1ccc(cc1)c1ccc(nc1)c1ccccn1

InChI 1/C17H14N2O/c1-20-15-8-5-13(6-9-15)14-7-10-17(19-12-14)16-4-2-3-11-18-16/h2-12H,1H3

InChI_3D 1S/C17H14N2O/c1-20-15-8-5-13(6-9-15)14-7-10-17(19-12-14)16-4-2-3-11-18-16/h2-12H,1H3

AuxInfo 1/0/N:17,1,2,8,3,4,5,6,7,9,10,11,12,13,14,15,16,18,19,20/E:(5,6)(8,9)/rA:34nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;s2;;s3d4;s5d11s12;s6d7;d8;s9s15;;d10s15;s11d16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:;-.8675,.4975,0;4.353,4.4835,0;5.2095,2.9746,0;3.4701,1.9898,0;5.2272,4.9797,0;6.0837,3.4708,0;.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;6.097,4.4758,0;.8675,1.5027,0;1.735,2.0001,0;6.974,5.9694,0;0,2.0104,0;1.735,3.0053,0;6.9667,4.9694,0;0,-.5,0;-1.3001,.2469,0;3.9215,4.736,0;5.2051,2.4746,0;3.9016,1.7373,0;5.2294,5.4796,0;6.5141,3.2163,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;6.474,5.9731,0;7.474,5.9657,0;6.9777,6.4694,0;

Duplicates CHEMBL103652

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103652.sdf

Formula	C₁₇H₁₄N₂O
MW	262.31
InChIKey	CLSFYUFVFRIOBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.8192
PSA	35.01
MR	79.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.04305
PM7_Total_Energy_ev	-2943.46252
PM7_Electronic_Energy_ev	-19293.83525
PM7_Dipole_Debye	1.81464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	299.18
PM7_COSMO_Volue_cubic_ang	318.61
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	3.0251362612612613
OPENEYE_Name	5-(4-methoxyphenyl)-2-(2-pyridyl)pyridine
SMILES	c1ccnc(c1)c2ccc(cn2)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)c1ccc(nc1)c1ccccn1
InChI	1/C17H14N2O/c1-20-15-8-5-13(6-9-15)14-7-10-17(19-12-14)16-4-2-3-11-18-16/h2-12H,1H3
InChI_3D	1S/C17H14N2O/c1-20-15-8-5-13(6-9-15)14-7-10-17(19-12-14)16-4-2-3-11-18-16/h2-12H,1H3
AuxInfo	1/0/N:17,1,2,8,3,4,5,6,7,9,10,11,12,13,14,15,16,18,19,20/E:(5,6)(8,9)/rA:34nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;s2;;s3d4;s5d11s12;s6d7;d8;s9s15;;d10s15;s11d16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;/rC:;-.8675,.4975,0;4.353,4.4835,0;5.2095,2.9746,0;3.4701,1.9898,0;5.2272,4.9797,0;6.0837,3.4708,0;.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;6.097,4.4758,0;.8675,1.5027,0;1.735,2.0001,0;6.974,5.9694,0;0,2.0104,0;1.735,3.0053,0;6.9667,4.9694,0;0,-.5,0;-1.3001,.2469,0;3.9215,4.736,0;5.2051,2.4746,0;3.9016,1.7373,0;5.2294,5.4796,0;6.5141,3.2163,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;6.474,5.9731,0;7.474,5.9657,0;6.9777,6.4694,0;
Duplicates	CHEMBL103652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103652.sdf