CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109063_p7 (9715)

Formula C₂₀H₂₂N₃

MW 304.41

InChIKey KAPNJGZVRYPTJW-HEXIEEPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.928

PSA 43.35

MR 100.69

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 261.61318

PM7_Total_Energy_ev -3303.85359

PM7_Electronic_Energy_ev -23906.14121

PM7_Dipole_Debye 4.81591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.026

PM7_LUMO_Energy_ev -3.695

PM7_COSMO_Area_square_ang 366.3

PM7_COSMO_Volue_cubic_ang 390.11

PM7_Electron_Affinity_ev 3.695

PM7_Ionization_Energy_ev 11.026

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -7.3605

PM7_Electronigativity_ev 7.3605

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 7.390118708225344

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

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc(nc3)N

Canonical_SMILES Nc1ccc(cn1)C#CCC[N@@H+]1CCC(=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)/p+1/fC20H22N3/h23H,21H2/q+1

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)/p+1

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:45cCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7328,-.0038,0;2.5981,-.505,0;7.5441,-7.1086,0;6.5593,-6.9344,0;8.1917,-6.3466,0;;6.2187,-5.9887,0;7.8511,-5.4008,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;6.8629,-5.2171,0;-.8675,1.5027,0;5.5394,-4.1021,0;6.5241,-4.2762,0;5.1988,-3.1563,0;7.1717,-3.5142,0;6.8312,-2.5685,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.843,-2.3847,0;-1.735,2.0001,0;7.7135,-7.579,0;6.2372,-7.3168,0;8.6837,-6.4358,0;0,-.5,0;5.7264,-5.9016,0;8.1749,-5.0199,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2172,-4.4844,0;4.7654,-3.4057,0;4.8772,-2.7735,0;7.6058,-3.2661,0;7.4911,-3.899,0;6.8349,-2.0685,0;7.324,-2.4843,0;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;6.0165,-1.9158,0;

Duplicates CHEMBL109063_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p7.sdf

Formula	C₂₀H₂₂N₃
MW	304.41
InChIKey	KAPNJGZVRYPTJW-HEXIEEPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.928
PSA	43.35
MR	100.69
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	261.61318
PM7_Total_Energy_ev	-3303.85359
PM7_Electronic_Energy_ev	-23906.14121
PM7_Dipole_Debye	4.81591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.026
PM7_LUMO_Energy_ev	-3.695
PM7_COSMO_Area_square_ang	366.3
PM7_COSMO_Volue_cubic_ang	390.11
PM7_Electron_Affinity_ev	3.695
PM7_Ionization_Energy_ev	11.026
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-7.3605
PM7_Electronigativity_ev	7.3605
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	7.390118708225344
OPENEYE_Name	5-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]pyridin-2-amine
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3ccc(nc3)N
Canonical_SMILES	Nc1ccc(cn1)C#CCC[N@@H+]1CCC(=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)/p+1/fC20H22N3/h23H,21H2/q+1
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)/p+1
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:45cCCCCCCCCCCCCCCCCCCCCNN+NHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7328,-.0038,0;2.5981,-.505,0;7.5441,-7.1086,0;6.5593,-6.9344,0;8.1917,-6.3466,0;;6.2187,-5.9887,0;7.8511,-5.4008,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;6.8629,-5.2171,0;-.8675,1.5027,0;5.5394,-4.1021,0;6.5241,-4.2762,0;5.1988,-3.1563,0;7.1717,-3.5142,0;6.8312,-2.5685,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.843,-2.3847,0;-1.735,2.0001,0;7.7135,-7.579,0;6.2372,-7.3168,0;8.6837,-6.4358,0;0,-.5,0;5.7264,-5.9016,0;8.1749,-5.0199,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2172,-4.4844,0;4.7654,-3.4057,0;4.8772,-2.7735,0;7.6058,-3.2661,0;7.4911,-3.899,0;6.8349,-2.0685,0;7.324,-2.4843,0;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;6.0165,-1.9158,0;
Duplicates	CHEMBL109063_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109063_p7.sdf