CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109063_p0 (9714)

Formula C₂₀H₂₁N₃

MW 303.41

InChIKey KAPNJGZVRYPTJW-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.7138

PSA 42.15

MR 99.7274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.51775

PM7_Total_Energy_ev -3296.47913

PM7_Electronic_Energy_ev -23518.78674

PM7_Dipole_Debye 1.09528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 363.97

PM7_COSMO_Volue_cubic_ang 385.35

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.369778899028899

OPENEYE_Name 5-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]pyridin-2-amine

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc(nc3)N

Canonical_SMILES Nc1ccc(cn1)C#CCCN1CCC(=CC1)c1ccccc1

InChI 1/C20H21N3/c21-20-10-9-17(16-22-20)6-4-5-13-23-14-11-19(12-15-23)18-7-2-1-3-8-18/h1-3,7-11,16H,5,12-15H2,(H2,21,22)/f/h21H2

InChI_3D 1S/C20H21N3/c21-20-10-9-17(16-22-20)6-4-5-13-23-14-11-19(12-15-23)18-7-2-1-3-8-18/h1-3,7-11,16H,5,12-15H2,(H2,21,22)

AuxInfo 1/1/N:3,4,5,2,19,1,7,8,6,9,14,17,20,16,18,10,11,12,15,13,23,21,22/E:(2,3)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6d10;d7s8;s9;;s12d14;s14;s15;s17;s2;s19;s10d13;s16s18s20;s13;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:1.7328,-.0038,0;2.5981,-.505,0;9.5385,-4.5255,0;8.6732,-5.0268,0;9.5428,-3.5255,0;;7.8034,-4.5229,0;8.673,-3.0216,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;7.7989,-3.5178,0;-.8675,1.5027,0;6.0683,-3.5178,0;6.9336,-3.0165,0;5.1985,-3.0139,0;6.9379,-2.0165,0;6.0681,-1.5126,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.194,-2.0088,0;-1.735,2.0001,0;9.9711,-4.7761,0;8.6732,-5.5268,0;9.9766,-3.2767,0;0,-.5,0;7.3707,-4.7735,0;8.6752,-2.5216,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0683,-4.0178,0;5.0277,-3.4838,0;4.7059,-2.9283,0;7.1101,-1.547,0;7.4301,-2.105,0;5.7488,-1.1279,0;6.3909,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates CHEMBL109063_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p0.sdf

Formula	C₂₀H₂₁N₃
MW	303.41
InChIKey	KAPNJGZVRYPTJW-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.7138
PSA	42.15
MR	99.7274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.51775
PM7_Total_Energy_ev	-3296.47913
PM7_Electronic_Energy_ev	-23518.78674
PM7_Dipole_Debye	1.09528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	363.97
PM7_COSMO_Volue_cubic_ang	385.35
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.369778899028899
OPENEYE_Name	5-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]pyridin-2-amine
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc(nc3)N
Canonical_SMILES	Nc1ccc(cn1)C#CCCN1CCC(=CC1)c1ccccc1
InChI	1/C20H21N3/c21-20-10-9-17(16-22-20)6-4-5-13-23-14-11-19(12-15-23)18-7-2-1-3-8-18/h1-3,7-11,16H,5,12-15H2,(H2,21,22)/f/h21H2
InChI_3D	1S/C20H21N3/c21-20-10-9-17(16-22-20)6-4-5-13-23-14-11-19(12-15-23)18-7-2-1-3-8-18/h1-3,7-11,16H,5,12-15H2,(H2,21,22)
AuxInfo	1/1/N:3,4,5,2,19,1,7,8,6,9,14,17,20,16,18,10,11,12,15,13,23,21,22/E:(2,3)(7,8)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6d10;d7s8;s9;;s12d14;s14;s15;s17;s2;s19;s10d13;s16s18s20;s13;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:1.7328,-.0038,0;2.5981,-.505,0;9.5385,-4.5255,0;8.6732,-5.0268,0;9.5428,-3.5255,0;;7.8034,-4.5229,0;8.673,-3.0216,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;7.7989,-3.5178,0;-.8675,1.5027,0;6.0683,-3.5178,0;6.9336,-3.0165,0;5.1985,-3.0139,0;6.9379,-2.0165,0;6.0681,-1.5126,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.194,-2.0088,0;-1.735,2.0001,0;9.9711,-4.7761,0;8.6732,-5.5268,0;9.9766,-3.2767,0;0,-.5,0;7.3707,-4.7735,0;8.6752,-2.5216,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0683,-4.0178,0;5.0277,-3.4838,0;4.7059,-2.9283,0;7.1101,-1.547,0;7.4301,-2.105,0;5.7488,-1.1279,0;6.3909,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	CHEMBL109063_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p0.sdf