CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108186_p0 (8749)

Formula C₂₅H₂₄N₂

MW 352.48

InChIKey JJHFMCIAAKWGHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 5.54

logP 5.0937

PSA 16.13

MR 117.636

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.81519

PM7_Total_Energy_ev -3764.50049

PM7_Electronic_Energy_ev -29767.69291

PM7_Dipole_Debye 2.28979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 411.5

PM7_COSMO_Volue_cubic_ang 454.89

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.214055380163115

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

SMILES C(#CCCCN1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3

Canonical_SMILES C(C#Cc1cnc2c(c1)cccc2)CCN1CCC(=CC1)c1ccccc1

InChI 1/C25H24N2/c1-4-10-22(11-5-1)23-14-17-27(18-15-23)16-8-2-3-9-21-19-24-12-6-7-13-25(24)26-20-21/h1,4-7,10-14,19-20H,2,8,15-18H2

InChI_3D 1S/C25H24N2/c1-4-10-22(11-5-1)23-14-17-27(18-15-23)16-8-2-3-9-21-19-24-12-6-7-13-25(24)26-20-21/h1,4-7,10-14,19-20H,2,8,15-18H2

AuxInfo 1/0/N:3,23,2,5,6,4,7,24,1,9,10,8,11,18,21,25,20,22,12,13,14,16,19,15,17,26,27/E:(4,5)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;;;s1d12s13;d8s12;d9s10;d11s15;;s16d18;s18;s19;s21;s2;s23;s24;d13s17;s20s22s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:4.3437,-.5122,0;5.2069,-1.017,0;12.9937,-5.5712,0;;12.1263,-6.0688,0;13.0022,-4.5712,0;0,1.0089,0;.8707,-.4993,0;11.2586,-5.5614,0;12.1345,-4.0637,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;11.2583,-4.5562,0;1.7414,1.0089,0;9.5277,-4.549,0;10.3951,-4.0514,0;8.66,-4.0416,0;10.4036,-3.0514,0;9.5359,-2.5439,0;6.0701,-1.5219,0;6.9333,-2.0267,0;7.7965,-2.5316,0;2.6125,1.5125,0;8.6597,-3.0364,0;13.4253,-5.8236,0;-.4326,-.2506,0;12.1242,-6.5688,0;13.437,-4.3243,0;-.4338,1.2576,0;.8712,-.9993,0;10.8249,-5.8102,0;12.1388,-3.5637,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;9.5256,-5.049,0;8.4873,-4.5108,0;8.1678,-3.9539,0;10.5777,-2.5827,0;10.8954,-3.1419,0;9.2182,-2.1578,0;9.8602,-2.1633,0;6.3225,-1.0903,0;5.8177,-1.9535,0;7.1857,-1.5951,0;6.6809,-2.4583,0;8.049,-2.1,0;7.5441,-2.9632,0;

Duplicates CHEMBL108186_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p0.sdf

Formula	C₂₅H₂₄N₂
MW	352.48
InChIKey	JJHFMCIAAKWGHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	5.54
logP	5.0937
PSA	16.13
MR	117.636
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.81519
PM7_Total_Energy_ev	-3764.50049
PM7_Electronic_Energy_ev	-29767.69291
PM7_Dipole_Debye	2.28979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	411.5
PM7_COSMO_Volue_cubic_ang	454.89
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.214055380163115
OPENEYE_Name	3-[5-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]pent-1-ynyl]quinoline
SMILES	C(#CCCCN1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3
Canonical_SMILES	C(C#Cc1cnc2c(c1)cccc2)CCN1CCC(=CC1)c1ccccc1
InChI	1/C25H24N2/c1-4-10-22(11-5-1)23-14-17-27(18-15-23)16-8-2-3-9-21-19-24-12-6-7-13-25(24)26-20-21/h1,4-7,10-14,19-20H,2,8,15-18H2
InChI_3D	1S/C25H24N2/c1-4-10-22(11-5-1)23-14-17-27(18-15-23)16-8-2-3-9-21-19-24-12-6-7-13-25(24)26-20-21/h1,4-7,10-14,19-20H,2,8,15-18H2
AuxInfo	1/0/N:3,23,2,5,6,4,7,24,1,9,10,8,11,18,21,25,20,22,12,13,14,16,19,15,17,26,27/E:(4,5)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;s5;d6;s7;;;s1d12s13;d8s12;d9s10;d11s15;;s16d18;s18;s19;s21;s2;s23;s24;d13s17;s20s22s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:4.3437,-.5122,0;5.2069,-1.017,0;12.9937,-5.5712,0;;12.1263,-6.0688,0;13.0022,-4.5712,0;0,1.0089,0;.8707,-.4993,0;11.2586,-5.5614,0;12.1345,-4.0637,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;11.2583,-4.5562,0;1.7414,1.0089,0;9.5277,-4.549,0;10.3951,-4.0514,0;8.66,-4.0416,0;10.4036,-3.0514,0;9.5359,-2.5439,0;6.0701,-1.5219,0;6.9333,-2.0267,0;7.7965,-2.5316,0;2.6125,1.5125,0;8.6597,-3.0364,0;13.4253,-5.8236,0;-.4326,-.2506,0;12.1242,-6.5688,0;13.437,-4.3243,0;-.4338,1.2576,0;.8712,-.9993,0;10.8249,-5.8102,0;12.1388,-3.5637,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;9.5256,-5.049,0;8.4873,-4.5108,0;8.1678,-3.9539,0;10.5777,-2.5827,0;10.8954,-3.1419,0;9.2182,-2.1578,0;9.8602,-2.1633,0;6.3225,-1.0903,0;5.8177,-1.9535,0;7.1857,-1.5951,0;6.6809,-2.4583,0;8.049,-2.1,0;7.5441,-2.9632,0;
Duplicates	CHEMBL108186_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p0.sdf