CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104343 (4504)

Formula C₂₂H₂₇N₃O

MW 349.47

InChIKey AAZZTGRXUBEUER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.5008

PSA 37.61

MR 107.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.95924

PM7_Total_Energy_ev -3920.48318

PM7_Electronic_Energy_ev -34069.09293

PM7_Dipole_Debye 6.44867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 390.64

PM7_COSMO_Volue_cubic_ang 455.67

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.408150583750298

OPENEYE_Name 2-(6-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-~{N},~{N}-dipropyl-acetamide

SMILES c1ccc(cc1)c2c(n3c(n2)ccc(c3)C)CC(=O)N(CCC)CCC

Canonical_SMILES CCCN(C(=O)Cc1c(nc2n1cc(C)cc2)c1ccccc1)CCC

InChI 1/C22H27N3O/c1-4-13-24(14-5-2)21(26)15-19-22(18-9-7-6-8-10-18)23-20-12-11-17(3)16-25(19)20/h6-12,16H,4-5,13-15H2,1-3H3

InChI_3D 1S/C22H27N3O/c1-4-13-24(14-5-2)21(26)15-19-22(18-9-7-6-8-10-18)23-20-12-11-17(3)16-25(19)20/h6-12,16H,4-5,13-15H2,1-3H3

AuxInfo 1/0/N:16,17,15,19,20,1,2,3,4,5,11,10,21,22,18,12,13,6,8,9,14,7,23,25,24,26/E:(1,2)(4,5)(7,8)(9,10)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;s13;;;s8s14;s16;s17;s19;s20;s7d9;s8s9s12;s14s21s22;d14;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;-1.5181,1.8764,0;3.5699,6.8152,0;-.2917,3.3384,0;3.0029,2.2678,0;3.2609,5.8642,0;.6865,3.5463,0;2.9518,4.9131,0;1.6646,3.7542,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-1.7668,1.4426,0;-1.2693,2.3101,0;-1.9518,2.1251,0;3.0944,6.9697,0;4.0455,6.6607,0;3.7245,7.2907,0;-.1877,2.8493,0;-.3956,3.8275,0;-.7807,3.2345,0;2.5273,2.4224,0;3.4784,2.1133,0;2.7854,6.0187,0;3.7364,5.7096,0;.5825,4.0354,0;.7904,3.0572,0;2.4763,5.0676,0;3.4274,4.7586,0;1.5607,4.2433,0;1.7686,3.2651,0;

Duplicates CHEMBL104343

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104343.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104343.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104343.sdf

Formula	C₂₂H₂₇N₃O
MW	349.47
InChIKey	AAZZTGRXUBEUER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.5008
PSA	37.61
MR	107.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.95924
PM7_Total_Energy_ev	-3920.48318
PM7_Electronic_Energy_ev	-34069.09293
PM7_Dipole_Debye	6.44867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	390.64
PM7_COSMO_Volue_cubic_ang	455.67
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.408150583750298
OPENEYE_Name	2-(6-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)-~{N},~{N}-dipropyl-acetamide
SMILES	c1ccc(cc1)c2c(n3c(n2)ccc(c3)C)CC(=O)N(CCC)CCC
Canonical_SMILES	CCCN(C(=O)Cc1c(nc2n1cc(C)cc2)c1ccccc1)CCC
InChI	1/C22H27N3O/c1-4-13-24(14-5-2)21(26)15-19-22(18-9-7-6-8-10-18)23-20-12-11-17(3)16-25(19)20/h6-12,16H,4-5,13-15H2,1-3H3
InChI_3D	1S/C22H27N3O/c1-4-13-24(14-5-2)21(26)15-19-22(18-9-7-6-8-10-18)23-20-12-11-17(3)16-25(19)20/h6-12,16H,4-5,13-15H2,1-3H3
AuxInfo	1/0/N:16,17,15,19,20,1,2,3,4,5,11,10,21,22,18,12,13,6,8,9,14,7,23,25,24,26/E:(1,2)(4,5)(7,8)(9,10)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;s13;;;s8s14;s16;s17;s19;s20;s7d9;s8s9s12;s14s21s22;d14;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.5023,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.3119,3.2189,0;-1.5181,1.8764,0;3.5699,6.8152,0;-.2917,3.3384,0;3.0029,2.2678,0;3.2609,5.8642,0;.6865,3.5463,0;2.9518,4.9131,0;1.6646,3.7542,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-1.7668,1.4426,0;-1.2693,2.3101,0;-1.9518,2.1251,0;3.0944,6.9697,0;4.0455,6.6607,0;3.7245,7.2907,0;-.1877,2.8493,0;-.3956,3.8275,0;-.7807,3.2345,0;2.5273,2.4224,0;3.4784,2.1133,0;2.7854,6.0187,0;3.7364,5.7096,0;.5825,4.0354,0;.7904,3.0572,0;2.4763,5.0676,0;3.4274,4.7586,0;1.5607,4.2433,0;1.7686,3.2651,0;
Duplicates	CHEMBL104343
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104343.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104343.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104343.sdf