CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103341 (3448)

Formula C₁₈H₁₆N₂O

MW 276.34

InChIKey TVEBGUSEHAYPOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

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 3.54

logP 4.1276

PSA 35.01

MR 84.362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.46999

PM7_Total_Energy_ev -3093.47307

PM7_Electronic_Energy_ev -22009.10762

PM7_Dipole_Debye 1.60717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 310.94

PM7_COSMO_Volue_cubic_ang 337.67

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 2.995744807892004

OPENEYE_Name 2-[4-(2-methoxyphenyl)-2-pyridyl]-4-methyl-pyridine

SMILES c1ccc(c(c1)c2ccnc(c2)c3cc(ccn3)C)OC

Canonical_SMILES COc1ccccc1c1ccnc(c1)c1nccc(c1)C

InChI 1/C18H16N2O/c1-13-7-9-19-16(11-13)17-12-14(8-10-20-17)15-5-3-4-6-18(15)21-2/h3-12H,1-2H3

InChI_3D 1S/C18H16N2O/c1-13-7-9-19-16(11-13)17-12-14(8-10-20-17)15-5-3-4-6-18(15)21-2/h3-12H,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,6,5,10,9,8,7,13,12,11,16,15,14,20,19,21/rA:37nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;d3;s5d7s11;s6d8;d4s11;s7;s8s15;s13;;s9d15;s10d16;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;/rC:-.8721,-2.5001,0;-.0089,-3.0051,0;-.872,-1.5,0;.8631,-2.5051,0;-.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;.872,-1.5,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,4.5028,0;2.604,-1.5051,0;0,2.0104,0;2.6025,1.4924,0;1.7395,-1.0026,0;-1.3058,-2.7488,0;-.0111,-3.5051,0;-1.3046,-1.2494,0;1.2946,-2.7577,0;-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;2.3527,-1.9374,0;2.8553,-1.0728,0;3.0363,-1.7564,0;

Duplicates CHEMBL103341

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103341.sdf

Formula	C₁₈H₁₆N₂O
MW	276.34
InChIKey	TVEBGUSEHAYPOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
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	3.54
logP	4.1276
PSA	35.01
MR	84.362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.46999
PM7_Total_Energy_ev	-3093.47307
PM7_Electronic_Energy_ev	-22009.10762
PM7_Dipole_Debye	1.60717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	310.94
PM7_COSMO_Volue_cubic_ang	337.67
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	2.995744807892004
OPENEYE_Name	2-[4-(2-methoxyphenyl)-2-pyridyl]-4-methyl-pyridine
SMILES	c1ccc(c(c1)c2ccnc(c2)c3cc(ccn3)C)OC
Canonical_SMILES	COc1ccccc1c1ccnc(c1)c1nccc(c1)C
InChI	1/C18H16N2O/c1-13-7-9-19-16(11-13)17-12-14(8-10-20-17)15-5-3-4-6-18(15)21-2/h3-12H,1-2H3
InChI_3D	1S/C18H16N2O/c1-13-7-9-19-16(11-13)17-12-14(8-10-20-17)15-5-3-4-6-18(15)21-2/h3-12H,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,6,5,10,9,8,7,13,12,11,16,15,14,20,19,21/rA:37nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d6;d3;s5d7s11;s6d8;d4s11;s7;s8s15;s13;;s9d15;s10d16;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;/rC:-.8721,-2.5001,0;-.0089,-3.0051,0;-.872,-1.5,0;.8631,-2.5051,0;-.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;.872,-1.5,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,4.5028,0;2.604,-1.5051,0;0,2.0104,0;2.6025,1.4924,0;1.7395,-1.0026,0;-1.3058,-2.7488,0;-.0111,-3.5051,0;-1.3046,-1.2494,0;1.2946,-2.7577,0;-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;2.3527,-1.9374,0;2.8553,-1.0728,0;3.0363,-1.7564,0;
Duplicates	CHEMBL103341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103341.sdf