CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108386_p0 (8960)

Formula C₂₃H₂₀N₂

MW 324.42

InChIKey WEEOEJDXDFWPPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 3

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 4.96

logP 4.3135

PSA 16.13

MR 108.022

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.02366

PM7_Total_Energy_ev -3464.50274

PM7_Electronic_Energy_ev -26010.99587

PM7_Dipole_Debye 2.43656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 375.78

PM7_COSMO_Volue_cubic_ang 406.81

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -5.022

PM7_Electronigativity_ev 5.022

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.2383775038520803

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

SMILES C(#CCN1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3

Canonical_SMILES c1ccc(cc1)C1=CCN(CC1)CC#Cc1cnc2c(c1)cccc2

InChI 1/C23H20N2/c1-2-8-20(9-3-1)21-12-15-25(16-13-21)14-6-7-19-17-22-10-4-5-11-23(22)24-18-19/h1-5,8-12,17-18H,13-16H2

InChI_3D 1S/C23H20N2/c1-2-8-20(9-3-1)21-12-15-25(16-13-21)14-6-7-19-17-22-10-4-5-11-23(22)24-18-19/h1-5,8-12,17-18H,13-16H2

AuxInfo 1/0/N:3,5,6,4,7,2,1,9,10,8,11,18,21,23,20,22,12,13,14,16,19,15,17,24,25/E:(2,3)(8,9)/rA:45cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;;;s1d12s13;d8s12;d9s10;d11s15;;s16d18;s18;s19;s21;s2;d13s17;s20s22s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.3437,-.5122,0;5.2069,-1.017,0;11.2673,-4.5615,0;;10.3999,-5.0591,0;11.2758,-3.5615,0;0,1.0089,0;.8707,-.4993,0;9.5322,-4.5517,0;10.4081,-3.054,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;9.5319,-3.5465,0;1.7414,1.0089,0;7.8013,-3.5393,0;8.6687,-3.0417,0;6.9336,-3.0319,0;8.6772,-2.0417,0;7.8095,-1.5342,0;6.0701,-1.5219,0;2.6125,1.5125,0;6.9333,-2.0267,0;11.6989,-4.8139,0;-.4326,-.2506,0;10.3978,-5.5591,0;11.7106,-3.3145,0;-.4338,1.2576,0;.8712,-.9993,0;9.0985,-4.8005,0;10.4124,-2.554,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.7992,-4.0393,0;6.7609,-3.5011,0;6.4414,-2.9442,0;8.8513,-1.573,0;9.169,-2.1322,0;7.4918,-1.1481,0;8.1338,-1.1536,0;6.3225,-1.0903,0;5.8177,-1.9535,0;

Duplicates CHEMBL108386_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p0.sdf

Formula	C₂₃H₂₀N₂
MW	324.42
InChIKey	WEEOEJDXDFWPPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	3
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	4.96
logP	4.3135
PSA	16.13
MR	108.022
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.02366
PM7_Total_Energy_ev	-3464.50274
PM7_Electronic_Energy_ev	-26010.99587
PM7_Dipole_Debye	2.43656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	375.78
PM7_COSMO_Volue_cubic_ang	406.81
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-5.022
PM7_Electronigativity_ev	5.022
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.2383775038520803
OPENEYE_Name	3-[3-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]prop-1-ynyl]quinoline
SMILES	C(#CCN1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3
Canonical_SMILES	c1ccc(cc1)C1=CCN(CC1)CC#Cc1cnc2c(c1)cccc2
InChI	1/C23H20N2/c1-2-8-20(9-3-1)21-12-15-25(16-13-21)14-6-7-19-17-22-10-4-5-11-23(22)24-18-19/h1-5,8-12,17-18H,13-16H2
InChI_3D	1S/C23H20N2/c1-2-8-20(9-3-1)21-12-15-25(16-13-21)14-6-7-19-17-22-10-4-5-11-23(22)24-18-19/h1-5,8-12,17-18H,13-16H2
AuxInfo	1/0/N:3,5,6,4,7,2,1,9,10,8,11,18,21,23,20,22,12,13,14,16,19,15,17,24,25/E:(2,3)(8,9)/rA:45cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;;;s1d12s13;d8s12;d9s10;d11s15;;s16d18;s18;s19;s21;s2;d13s17;s20s22s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.3437,-.5122,0;5.2069,-1.017,0;11.2673,-4.5615,0;;10.3999,-5.0591,0;11.2758,-3.5615,0;0,1.0089,0;.8707,-.4993,0;9.5322,-4.5517,0;10.4081,-3.054,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;9.5319,-3.5465,0;1.7414,1.0089,0;7.8013,-3.5393,0;8.6687,-3.0417,0;6.9336,-3.0319,0;8.6772,-2.0417,0;7.8095,-1.5342,0;6.0701,-1.5219,0;2.6125,1.5125,0;6.9333,-2.0267,0;11.6989,-4.8139,0;-.4326,-.2506,0;10.3978,-5.5591,0;11.7106,-3.3145,0;-.4338,1.2576,0;.8712,-.9993,0;9.0985,-4.8005,0;10.4124,-2.554,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;7.7992,-4.0393,0;6.7609,-3.5011,0;6.4414,-2.9442,0;8.8513,-1.573,0;9.169,-2.1322,0;7.4918,-1.1481,0;8.1338,-1.1536,0;6.3225,-1.0903,0;5.8177,-1.9535,0;
Duplicates	CHEMBL108386_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p0.sdf