CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110489_p7 (11332)

Formula C₂₀H₂₁N₂

MW 289.4

InChIKey VPUYNZMAEQVXFX-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 266.19907

PM7_Total_Energy_ev -3103.76674

PM7_Electronic_Energy_ev -22204.62919

PM7_Dipole_Debye 6.73242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.33

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 351.86

PM7_COSMO_Volue_cubic_ang 376.14

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 12.33

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -8.087

PM7_Electronigativity_ev 8.087

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 7.706760428941786

OPENEYE_Name 4-[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)c3ccncc3

Canonical_SMILES c1ccc(cc1)C1=CC[N@@H+](CC1)CCC#Cc1ccncc1

InChI 1/C20H20N2/c1-2-7-19(8-3-1)20-11-16-22(17-12-20)15-5-4-6-18-9-13-21-14-10-18/h1-3,7-11,13-14H,5,12,15-17H2/p+1/fC20H21N2/h22H/q+1

InChI_3D 1S/C20H20N2/c1-2-7-19(8-3-1)20-11-16-22(17-12-20)15-5-4-6-18-9-13-21-14-10-18/h1-3,7-11,13-14H,5,12,15-17H2/p+1

AuxInfo 1/1/N:3,4,5,2,19,1,6,7,8,9,14,17,10,11,20,16,18,12,13,15,21,22/E:(2,3)(7,8)(9,10)(13,14)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1s8d9;d6s7;;s13d14;s14;s15;s17;s2;s19;s10d11;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:0,-1,0;0,-2,0;-3.2349,-9.5898,0;-3.5778,-8.6504,0;-2.2509,-9.7682,0;-2.9301,-7.8816,0;-1.6032,-8.9995,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.9396,-8.0523,0;-1.6382,-6.3481,0;-1.2953,-7.2875,0;-.9906,-5.5794,0;-.3113,-7.466,0;.3363,-6.6972,0;0,-3,0;0,-4,0;0,2.0104,0;0,-5.75,0;-3.557,-9.9722,0;-4.0701,-8.5633,0;-2.0815,-10.2387,0;-3.1016,-7.412,0;-1.1113,-9.0887,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1306,-6.261,0;-1.4236,-5.3294,0;-.8205,-5.1092,0;.121,-7.7172,0;-.4841,-7.9351,0;.7708,-6.4498,0;.6562,-7.0815,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;.4927,-5.6651,0;

Duplicates CHEMBL110489_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p7.sdf

Formula	C₂₀H₂₁N₂
MW	289.4
InChIKey	VPUYNZMAEQVXFX-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	266.19907
PM7_Total_Energy_ev	-3103.76674
PM7_Electronic_Energy_ev	-22204.62919
PM7_Dipole_Debye	6.73242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.33
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	351.86
PM7_COSMO_Volue_cubic_ang	376.14
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	12.33
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-8.087
PM7_Electronigativity_ev	8.087
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	7.706760428941786
OPENEYE_Name	4-[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)c3ccncc3
Canonical_SMILES	c1ccc(cc1)C1=CC[N@@H+](CC1)CCC#Cc1ccncc1
InChI	1/C20H20N2/c1-2-7-19(8-3-1)20-11-16-22(17-12-20)15-5-4-6-18-9-13-21-14-10-18/h1-3,7-11,13-14H,5,12,15-17H2/p+1/fC20H21N2/h22H/q+1
InChI_3D	1S/C20H20N2/c1-2-7-19(8-3-1)20-11-16-22(17-12-20)15-5-4-6-18-9-13-21-14-10-18/h1-3,7-11,13-14H,5,12,15-17H2/p+1
AuxInfo	1/1/N:3,4,5,2,19,1,6,7,8,9,14,17,10,11,20,16,18,12,13,15,21,22/E:(2,3)(7,8)(9,10)(13,14)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1s8d9;d6s7;;s13d14;s14;s15;s17;s2;s19;s10d11;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:0,-1,0;0,-2,0;-3.2349,-9.5898,0;-3.5778,-8.6504,0;-2.2509,-9.7682,0;-2.9301,-7.8816,0;-1.6032,-8.9995,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.9396,-8.0523,0;-1.6382,-6.3481,0;-1.2953,-7.2875,0;-.9906,-5.5794,0;-.3113,-7.466,0;.3363,-6.6972,0;0,-3,0;0,-4,0;0,2.0104,0;0,-5.75,0;-3.557,-9.9722,0;-4.0701,-8.5633,0;-2.0815,-10.2387,0;-3.1016,-7.412,0;-1.1113,-9.0887,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1306,-6.261,0;-1.4236,-5.3294,0;-.8205,-5.1092,0;.121,-7.7172,0;-.4841,-7.9351,0;.7708,-6.4498,0;.6562,-7.0815,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;.4927,-5.6651,0;
Duplicates	CHEMBL110489_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110489_p7.sdf