CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110488_p0 (11329)

Formula C₂₀H₂₀N₂

MW 288.39

InChIKey ODQASWLALUMZKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 3.71

logP 3.5504

PSA 16.13

MR 95.323

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.79814

PM7_Total_Energy_ev -3096.40669

PM7_Electronic_Energy_ev -21845.72385

PM7_Dipole_Debye 1.2094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 350.19

PM7_COSMO_Volue_cubic_ang 372.15

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.588703226583193

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

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccccn3

Canonical_SMILES c1ccc(nc1)C#CCCN1CCC(=CC1)c1ccccc1

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

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

AuxInfo 1/0/N:3,4,5,6,2,7,19,9,10,8,1,14,17,11,20,16,18,13,15,12,21,22/E:(2,3)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;s4;d5;s7;s1d8;d9s10;;s13d14;s14;s15;s17;s2;s19;d11s12;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.735,2.0001,0;2.6025,2.4976,0;9.5605,6.4875,0;9.5605,5.4874,0;8.6974,6.9925,0;;-.8675,.4975,0;.8675,.4975,0;8.6885,4.9874,0;7.8254,6.4925,0;-.8675,1.5027,0;.8675,1.5027,0;7.8165,5.4874,0;6.949,3.9899,0;6.949,4.99,0;6.0769,3.4899,0;6.0859,5.495,0;5.2139,4.995,0;3.47,2.995,0;4.3375,3.4925,0;0,2.0104,0;5.205,3.9899,0;9.9943,6.7362,0;9.9931,5.2368,0;8.6996,7.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.6885,4.4874,0;7.3939,6.7451,0;-1.3012,1.7514,0;7.3816,3.7393,0;6.398,3.1066,0;5.7559,3.1066,0;5.766,5.8793,0;6.4092,5.8765,0;4.7209,4.9116,0;5.0452,5.4657,0;3.2213,3.4288,0;3.7187,2.5613,0;4.0888,3.9262,0;4.5862,3.0587,0;

Duplicates CHEMBL110488_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p0.sdf

Formula	C₂₀H₂₀N₂
MW	288.39
InChIKey	ODQASWLALUMZKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	3.71
logP	3.5504
PSA	16.13
MR	95.323
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.79814
PM7_Total_Energy_ev	-3096.40669
PM7_Electronic_Energy_ev	-21845.72385
PM7_Dipole_Debye	1.2094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	350.19
PM7_COSMO_Volue_cubic_ang	372.15
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.588703226583193
OPENEYE_Name	2-[4-[(1~{R})-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-yl]but-1-ynyl]pyridine
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccccn3
Canonical_SMILES	c1ccc(nc1)C#CCCN1CCC(=CC1)c1ccccc1
InChI	1/C20H20N2/c1-2-8-18(9-3-1)19-12-16-22(17-13-19)15-7-5-11-20-10-4-6-14-21-20/h1-4,6,8-10,12,14H,7,13,15-17H2
InChI_3D	1S/C20H20N2/c1-2-8-18(9-3-1)19-12-16-22(17-13-19)15-7-5-11-20-10-4-6-14-21-20/h1-4,6,8-10,12,14H,7,13,15-17H2
AuxInfo	1/0/N:3,4,5,6,2,7,19,9,10,8,1,14,17,11,20,16,18,13,15,12,21,22/E:(2,3)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;s4;d5;s7;s1d8;d9s10;;s13d14;s14;s15;s17;s2;s19;d11s12;s16s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.735,2.0001,0;2.6025,2.4976,0;9.5605,6.4875,0;9.5605,5.4874,0;8.6974,6.9925,0;;-.8675,.4975,0;.8675,.4975,0;8.6885,4.9874,0;7.8254,6.4925,0;-.8675,1.5027,0;.8675,1.5027,0;7.8165,5.4874,0;6.949,3.9899,0;6.949,4.99,0;6.0769,3.4899,0;6.0859,5.495,0;5.2139,4.995,0;3.47,2.995,0;4.3375,3.4925,0;0,2.0104,0;5.205,3.9899,0;9.9943,6.7362,0;9.9931,5.2368,0;8.6996,7.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.6885,4.4874,0;7.3939,6.7451,0;-1.3012,1.7514,0;7.3816,3.7393,0;6.398,3.1066,0;5.7559,3.1066,0;5.766,5.8793,0;6.4092,5.8765,0;4.7209,4.9116,0;5.0452,5.4657,0;3.2213,3.4288,0;3.7187,2.5613,0;4.0888,3.9262,0;4.5862,3.0587,0;
Duplicates	CHEMBL110488_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110488_p0.sdf