CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106438 (6787)

Formula C₂₁H₂₃BrClN₃O

MW 448.79

InChIKey DZDWCJAJGWKTRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

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 1

XLogP3 0

XLogP 5.49

logP 5.6083

PSA 37.61

MR 115.049

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.4257

PM7_Total_Energy_ev -4232.7551

PM7_Electronic_Energy_ev -35986.51477

PM7_Dipole_Debye 6.08754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 415.06

PM7_COSMO_Volue_cubic_ang 485.96

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.9813066083576287

OPENEYE_Name 2-[6-bromo-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-~{N},~{N}-dipropyl-acetamide

SMILES c1cc(ccc1c2c(n3c(n2)ccc(c3)Br)CC(=O)N(CCC)CCC)Cl

Canonical_SMILES CCCN(C(=O)Cc1c(nc2n1cc(Br)cc2)c1ccc(cc1)Cl)CCC

InChI 1/C21H23BrClN3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-8-17(23)9-6-15)24-19-10-7-16(22)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3

InChI_3D 1S/C21H23BrClN3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-8-17(23)9-6-15)24-19-10-7-16(22)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3

AuxInfo 1/0/N:15,16,18,19,1,2,11,3,4,10,20,21,17,12,5,13,6,8,9,14,7,27,26,22,24,23,25/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;;s8s14;s15;s16;s18;s19;s7d9;s8s9s12;s14s20s21;d14;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;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;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;7.2962,.5024,0;-.8675,1.5033,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;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 CHEMBL106438

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106438.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106438.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106438.sdf

Formula	C₂₁H₂₃BrClN₃O
MW	448.79
InChIKey	DZDWCJAJGWKTRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
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	1
XLogP3	0
XLogP	5.49
logP	5.6083
PSA	37.61
MR	115.049
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.4257
PM7_Total_Energy_ev	-4232.7551
PM7_Electronic_Energy_ev	-35986.51477
PM7_Dipole_Debye	6.08754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	415.06
PM7_COSMO_Volue_cubic_ang	485.96
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.9813066083576287
OPENEYE_Name	2-[6-bromo-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-~{N},~{N}-dipropyl-acetamide
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)Br)CC(=O)N(CCC)CCC)Cl
Canonical_SMILES	CCCN(C(=O)Cc1c(nc2n1cc(Br)cc2)c1ccc(cc1)Cl)CCC
InChI	1/C21H23BrClN3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-8-17(23)9-6-15)24-19-10-7-16(22)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3
InChI_3D	1S/C21H23BrClN3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-8-17(23)9-6-15)24-19-10-7-16(22)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3
AuxInfo	1/0/N:15,16,18,19,1,2,11,3,4,10,20,21,17,12,5,13,6,8,9,14,7,27,26,22,24,23,25/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOClBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;;s8s14;s15;s16;s18;s19;s7d9;s8s9s12;s14s20s21;d14;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.7832,1.3698,0;4.7833,-.3652,0;5.7884,1.3698,0;5.7885,-.3652,0;4.2858,.5023,0;6.2962,.5024,0;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;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;7.2962,.5024,0;-.8675,1.5033,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;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	CHEMBL106438
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106438.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106438.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106438.sdf