CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108386_p7 (8961)

Formula C₂₃H₂₁N₂

MW 325.43

InChIKey WEEOEJDXDFWPPK-AOMMYHDZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.5277

PSA 17.33

MR 108.985

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 291.00103

PM7_Total_Energy_ev -3471.92302

PM7_Electronic_Energy_ev -26422.03143

PM7_Dipole_Debye 7.95295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.518

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 377.85

PM7_COSMO_Volue_cubic_ang 413.91

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 11.518

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -7.7525

PM7_Electronigativity_ev 7.7525

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 7.980514705882353

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

SMILES C(#CC[NH+]1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3

Canonical_SMILES c1ccc(cc1)C1=CC[N@@H+](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/p+1/fC23H21N2/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:4.3437,-.5122,0;5.2069,-1.017,0;9.2621,-7.1362,0;;8.2781,-6.958,0;9.9129,-6.377,0;0,1.0089,0;.8707,-.4993,0;7.9415,-6.0108,0;9.5763,-5.4298,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;8.5889,-5.2419,0;1.7414,1.0089,0;7.27,-4.1214,0;8.254,-4.2997,0;6.9333,-3.1742,0;8.9048,-3.5404,0;8.5682,-2.5932,0;6.0701,-1.5219,0;2.6125,1.5125,0;7.5807,-2.4054,0;9.4296,-7.6074,0;-.4326,-.2506,0;7.9544,-7.339,0;10.4045,-6.4682,0;-.4338,1.2576,0;.8712,-.9993,0;7.4495,-5.9217,0;9.9017,-5.0502,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;6.9462,-4.5025,0;6.4989,-3.4218,0;6.6133,-2.7901,0;9.3399,-3.2941,0;9.2225,-3.9264,0;8.5739,-2.0933,0;9.0614,-2.5111,0;6.3225,-1.0903,0;5.8177,-1.9535,0;7.7562,-1.9372,0;

Duplicates CHEMBL108386_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p7.sdf

Formula	C₂₃H₂₁N₂
MW	325.43
InChIKey	WEEOEJDXDFWPPK-AOMMYHDZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.5277
PSA	17.33
MR	108.985
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	291.00103
PM7_Total_Energy_ev	-3471.92302
PM7_Electronic_Energy_ev	-26422.03143
PM7_Dipole_Debye	7.95295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.518
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	377.85
PM7_COSMO_Volue_cubic_ang	413.91
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	11.518
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-7.7525
PM7_Electronigativity_ev	7.7525
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	7.980514705882353
OPENEYE_Name	3-[3-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]prop-1-ynyl]quinoline
SMILES	C(#CC[NH+]1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3
Canonical_SMILES	c1ccc(cc1)C1=CC[N@@H+](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/p+1/fC23H21N2/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:4.3437,-.5122,0;5.2069,-1.017,0;9.2621,-7.1362,0;;8.2781,-6.958,0;9.9129,-6.377,0;0,1.0089,0;.8707,-.4993,0;7.9415,-6.0108,0;9.5763,-5.4298,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;8.5889,-5.2419,0;1.7414,1.0089,0;7.27,-4.1214,0;8.254,-4.2997,0;6.9333,-3.1742,0;8.9048,-3.5404,0;8.5682,-2.5932,0;6.0701,-1.5219,0;2.6125,1.5125,0;7.5807,-2.4054,0;9.4296,-7.6074,0;-.4326,-.2506,0;7.9544,-7.339,0;10.4045,-6.4682,0;-.4338,1.2576,0;.8712,-.9993,0;7.4495,-5.9217,0;9.9017,-5.0502,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;6.9462,-4.5025,0;6.4989,-3.4218,0;6.6133,-2.7901,0;9.3399,-3.2941,0;9.2225,-3.9264,0;8.5739,-2.0933,0;9.0614,-2.5111,0;6.3225,-1.0903,0;5.8177,-1.9535,0;7.7562,-1.9372,0;
Duplicates	CHEMBL108386_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108386_p7.sdf