CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108463_p0 (9056)

Formula C₂₀H₂₀N₂

MW 288.39

InChIKey QNTNWSQRMBFBSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.5504

PSA 16.13

MR 95.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.15496

PM7_Total_Energy_ev -3096.52029

PM7_Electronic_Energy_ev -21818.80477

PM7_Dipole_Debye 3.84431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 350.07

PM7_COSMO_Volue_cubic_ang 372.09

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.6423887786993627

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

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3cccnc3

Canonical_SMILES c1ccc(cc1)C1=CCN(CC1)CCC#Cc1cccnc1

InChI 1/C20H20N2/c1-2-9-19(10-3-1)20-11-15-22(16-12-20)14-5-4-7-18-8-6-13-21-17-18/h1-3,6,8-11,13,17H,5,12,14-16H2

InChI_3D 1S/C20H20N2/c1-2-9-19(10-3-1)20-11-15-22(16-12-20)14-5-4-7-18-8-6-13-21-17-18/h1-3,6,8-11,13,17H,5,12,14-16H2

AuxInfo 1/0/N:3,4,5,2,19,6,1,7,8,9,14,17,10,20,16,18,11,12,13,15,21,22/E:(2,3)(9,10)/rA:42cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;s6;;s1s7d11;d8s9;;s13d14;s14;s15;s17;s2;s19;d10s11;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.7328,-.0038,0;2.5981,-.505,0;9.5385,-4.5255,0;8.6732,-5.0268,0;9.5428,-3.5255,0;-.8675,.4975,0;;7.8034,-4.5229,0;8.673,-3.0216,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.7989,-3.5178,0;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;9.9711,-4.7761,0;8.6732,-5.5268,0;9.9766,-3.2767,0;-1.3001,.2469,0;0,-.5,0;7.3707,-4.7735,0;8.6752,-2.5216,0;-1.3012,1.7514,0;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;6.3908,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;

Duplicates CHEMBL108463_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p0.sdf

Formula	C₂₀H₂₀N₂
MW	288.39
InChIKey	QNTNWSQRMBFBSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.5504
PSA	16.13
MR	95.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.15496
PM7_Total_Energy_ev	-3096.52029
PM7_Electronic_Energy_ev	-21818.80477
PM7_Dipole_Debye	3.84431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	350.07
PM7_COSMO_Volue_cubic_ang	372.09
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.6423887786993627
OPENEYE_Name	3-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]pyridine
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3cccnc3
Canonical_SMILES	c1ccc(cc1)C1=CCN(CC1)CCC#Cc1cccnc1
InChI	1/C20H20N2/c1-2-9-19(10-3-1)20-11-15-22(16-12-20)14-5-4-7-18-8-6-13-21-17-18/h1-3,6,8-11,13,17H,5,12,14-16H2
InChI_3D	1S/C20H20N2/c1-2-9-19(10-3-1)20-11-15-22(16-12-20)14-5-4-7-18-8-6-13-21-17-18/h1-3,6,8-11,13,17H,5,12,14-16H2
AuxInfo	1/0/N:3,4,5,2,19,6,1,7,8,9,14,17,10,20,16,18,11,12,13,15,21,22/E:(2,3)(9,10)/rA:42cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s4;d5;s6;;s1s7d11;d8s9;;s13d14;s14;s15;s17;s2;s19;d10s11;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.7328,-.0038,0;2.5981,-.505,0;9.5385,-4.5255,0;8.6732,-5.0268,0;9.5428,-3.5255,0;-.8675,.4975,0;;7.8034,-4.5229,0;8.673,-3.0216,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.7989,-3.5178,0;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;9.9711,-4.7761,0;8.6732,-5.5268,0;9.9766,-3.2767,0;-1.3001,.2469,0;0,-.5,0;7.3707,-4.7735,0;8.6752,-2.5216,0;-1.3012,1.7514,0;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;6.3908,-1.1307,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;
Duplicates	CHEMBL108463_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p0.sdf