CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108186_p7 (8750)

Formula C₂₅H₂₅N₂

MW 353.49

InChIKey JJHFMCIAAKWGHM-MFSRVEIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 5.54

logP 5.3079

PSA 17.33

MR 118.599

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.89162

PM7_Total_Energy_ev -3771.91945

PM7_Electronic_Energy_ev -30111.14855

PM7_Dipole_Debye 11.87943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.014

PM7_LUMO_Energy_ev -3.665

PM7_COSMO_Area_square_ang 415.35

PM7_COSMO_Volue_cubic_ang 457.67

PM7_Electron_Affinity_ev 3.665

PM7_Ionization_Energy_ev 11.014

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -7.3395

PM7_Electronigativity_ev 7.3395

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 7.330012280582392

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

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

Canonical_SMILES c1ccc(cc1)C1=CC[N@@H+](CC1)CCCC#Cc1cnc2c(c1)cccc2

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/p+1/fC25H25N2/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:4.3437,-.5122,0;5.2069,-1.017,0;10.9885,-8.1459,0;;10.0045,-7.9677,0;11.6393,-7.3867,0;0,1.0089,0;.8707,-.4993,0;9.6679,-7.0205,0;11.3027,-6.4395,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;10.3153,-6.2516,0;1.7414,1.0089,0;8.9964,-5.1311,0;9.9804,-5.3094,0;8.6597,-4.184,0;10.6312,-4.5501,0;10.2946,-3.6029,0;6.0701,-1.5219,0;6.9333,-2.0267,0;7.7965,-2.5316,0;2.6125,1.5125,0;9.3071,-3.4151,0;11.156,-8.6171,0;-.4326,-.2506,0;9.6808,-8.3487,0;12.1309,-7.4779,0;-.4338,1.2576,0;.8712,-.9993,0;9.1759,-6.9314,0;11.6281,-6.0599,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;8.6726,-5.5122,0;8.2253,-4.4315,0;8.3398,-3.7998,0;11.0663,-4.3038,0;10.9489,-4.9361,0;10.3003,-3.103,0;10.7878,-3.5208,0;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;9.4826,-2.9469,0;

Duplicates CHEMBL108186_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p7.sdf

Formula	C₂₅H₂₅N₂
MW	353.49
InChIKey	JJHFMCIAAKWGHM-MFSRVEIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	5.54
logP	5.3079
PSA	17.33
MR	118.599
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.89162
PM7_Total_Energy_ev	-3771.91945
PM7_Electronic_Energy_ev	-30111.14855
PM7_Dipole_Debye	11.87943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.014
PM7_LUMO_Energy_ev	-3.665
PM7_COSMO_Area_square_ang	415.35
PM7_COSMO_Volue_cubic_ang	457.67
PM7_Electron_Affinity_ev	3.665
PM7_Ionization_Energy_ev	11.014
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-7.3395
PM7_Electronigativity_ev	7.3395
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	7.330012280582392
OPENEYE_Name	3-[5-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pent-1-ynyl]quinoline
SMILES	C(#CCCC[NH+]1CC=C(CC1)c2ccccc2)c3cc4ccccc4nc3
Canonical_SMILES	c1ccc(cc1)C1=CC[N@@H+](CC1)CCCC#Cc1cnc2c(c1)cccc2
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/p+1/fC25H25N2/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:4.3437,-.5122,0;5.2069,-1.017,0;10.9885,-8.1459,0;;10.0045,-7.9677,0;11.6393,-7.3867,0;0,1.0089,0;.8707,-.4993,0;9.6679,-7.0205,0;11.3027,-6.4395,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;10.3153,-6.2516,0;1.7414,1.0089,0;8.9964,-5.1311,0;9.9804,-5.3094,0;8.6597,-4.184,0;10.6312,-4.5501,0;10.2946,-3.6029,0;6.0701,-1.5219,0;6.9333,-2.0267,0;7.7965,-2.5316,0;2.6125,1.5125,0;9.3071,-3.4151,0;11.156,-8.6171,0;-.4326,-.2506,0;9.6808,-8.3487,0;12.1309,-7.4779,0;-.4338,1.2576,0;.8712,-.9993,0;9.1759,-6.9314,0;11.6281,-6.0599,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;8.6726,-5.5122,0;8.2253,-4.4315,0;8.3398,-3.7998,0;11.0663,-4.3038,0;10.9489,-4.9361,0;10.3003,-3.103,0;10.7878,-3.5208,0;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;9.4826,-2.9469,0;
Duplicates	CHEMBL108186_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108186_p7.sdf