CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108463_p7 (9057)

Formula C₂₀H₂₁N₂

MW 289.4

InChIKey QNTNWSQRMBFBSH-XBQNHPKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 4

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 3.77

logP 3.7646

PSA 17.33

MR 96.2857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.26248

PM7_Total_Energy_ev -3103.80742

PM7_Electronic_Energy_ev -22199.97402

PM7_Dipole_Debye 4.81697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.21

PM7_LUMO_Energy_ev -3.794

PM7_COSMO_Area_square_ang 353.14

PM7_COSMO_Volue_cubic_ang 377.28

PM7_Electron_Affinity_ev 3.794

PM7_Ionization_Energy_ev 12.21

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -8.002

PM7_Electronigativity_ev 8.002

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 7.608365494296578

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

SMILES C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3cccnc3

Canonical_SMILES c1ccc(cc1)C1=CC[N@@H+](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/p+1/fC20H21N2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7328,-.0038,0;2.5981,-.505,0;7.5441,-7.1086,0;6.5593,-6.9344,0;8.1917,-6.3466,0;-.8675,.4975,0;;6.2187,-5.9887,0;7.8511,-5.4008,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.8629,-5.2171,0;5.5394,-4.1021,0;6.5241,-4.2762,0;5.1988,-3.1563,0;7.1717,-3.5142,0;6.8312,-2.5685,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.843,-2.3847,0;7.7135,-7.579,0;6.2372,-7.3168,0;8.6837,-6.4358,0;-1.3001,.2469,0;0,-.5,0;5.7264,-5.9016,0;8.1749,-5.0199,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2172,-4.4844,0;4.7654,-3.4057,0;4.8772,-2.7735,0;7.6058,-3.2661,0;7.4911,-3.899,0;6.8349,-2.0685,0;7.324,-2.4843,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.0165,-1.9158,0;

Duplicates CHEMBL108463_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p7.sdf

Formula	C₂₀H₂₁N₂
MW	289.4
InChIKey	QNTNWSQRMBFBSH-XBQNHPKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	4
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	3.77
logP	3.7646
PSA	17.33
MR	96.2857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.26248
PM7_Total_Energy_ev	-3103.80742
PM7_Electronic_Energy_ev	-22199.97402
PM7_Dipole_Debye	4.81697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.21
PM7_LUMO_Energy_ev	-3.794
PM7_COSMO_Area_square_ang	353.14
PM7_COSMO_Volue_cubic_ang	377.28
PM7_Electron_Affinity_ev	3.794
PM7_Ionization_Energy_ev	12.21
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-8.002
PM7_Electronigativity_ev	8.002
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	7.608365494296578
OPENEYE_Name	3-[4-[(1~{R})-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl]but-1-ynyl]pyridine
SMILES	C(#CCC[NH+]1CC=C(CC1)c2ccccc2)c3cccnc3
Canonical_SMILES	c1ccc(cc1)C1=CC[N@@H+](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/p+1/fC20H21N2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7328,-.0038,0;2.5981,-.505,0;7.5441,-7.1086,0;6.5593,-6.9344,0;8.1917,-6.3466,0;-.8675,.4975,0;;6.2187,-5.9887,0;7.8511,-5.4008,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.8629,-5.2171,0;5.5394,-4.1021,0;6.5241,-4.2762,0;5.1988,-3.1563,0;7.1717,-3.5142,0;6.8312,-2.5685,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;5.843,-2.3847,0;7.7135,-7.579,0;6.2372,-7.3168,0;8.6837,-6.4358,0;-1.3001,.2469,0;0,-.5,0;5.7264,-5.9016,0;8.1749,-5.0199,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2172,-4.4844,0;4.7654,-3.4057,0;4.8772,-2.7735,0;7.6058,-3.2661,0;7.4911,-3.899,0;6.8349,-2.0685,0;7.324,-2.4843,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;6.0165,-1.9158,0;
Duplicates	CHEMBL108463_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108463_p7.sdf