CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193551 (2536055)

Formula C₂₂H₂₆ClN₃O₂

MW 399.92

InChIKey RDXBKFJWMSMHBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.8544

PSA 46.84

MR 113.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.65455

PM7_Total_Energy_ev -4468.7059

PM7_Electronic_Energy_ev -38637.26266

PM7_Dipole_Debye 6.49398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 414.67

PM7_COSMO_Volue_cubic_ang 489.77

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.729223605577689

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

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

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

InChI 1/C22H26ClN3O2/c1-4-12-25(13-5-2)21(27)14-19-22(16-6-9-18(28-3)10-7-16)24-20-11-8-17(23)15-26(19)20/h6-11,15H,4-5,12-14H2,1-3H3

InChI_3D 1S/C22H26ClN3O2/c1-4-12-25(13-5-2)21(27)14-19-22(16-6-9-18(28-3)10-7-16)24-20-11-8-17(23)15-26(19)20/h6-11,15H,4-5,12-14H2,1-3H3

AuxInfo 1/0/N:15,16,17,19,20,1,2,11,3,4,10,21,22,18,12,5,13,6,8,9,14,7,28,23,25,24,26,27/E:(1,2)(4,5)(6,7)(9,10)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;;;s8s14;s15;s16;s19;s20;s7d9;s8s9s12;s14s21s22;d14;s6s17;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:4.7833,-.3652,0;4.7832,1.3698,0;5.7885,-.3652,0;5.7884,1.3698,0;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;7.7962,-.3636,0;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;4.5327,-.7979,0;4.5326,1.8024,0;6.0373,-.7989,0;6.0371,1.8036,0;.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;7.3633,-.6136,0;8.0463,-.7966,0;8.2292,-.1135,0;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 CHEMBL5193551

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193551.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193551.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193551.sdf

Formula	C₂₂H₂₆ClN₃O₂
MW	399.92
InChIKey	RDXBKFJWMSMHBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.8544
PSA	46.84
MR	113.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.65455
PM7_Total_Energy_ev	-4468.7059
PM7_Electronic_Energy_ev	-38637.26266
PM7_Dipole_Debye	6.49398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	414.67
PM7_COSMO_Volue_cubic_ang	489.77
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.729223605577689
OPENEYE_Name	2-[6-chloro-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-~{N},~{N}-dipropyl-acetamide
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)Cl)CC(=O)N(CCC)CCC)OC
Canonical_SMILES	CCCN(C(=O)Cc1c(nc2n1cc(Cl)cc2)c1ccc(cc1)OC)CCC
InChI	1/C22H26ClN3O2/c1-4-12-25(13-5-2)21(27)14-19-22(16-6-9-18(28-3)10-7-16)24-20-11-8-17(23)15-26(19)20/h6-11,15H,4-5,12-14H2,1-3H3
InChI_3D	1S/C22H26ClN3O2/c1-4-12-25(13-5-2)21(27)14-19-22(16-6-9-18(28-3)10-7-16)24-20-11-8-17(23)15-26(19)20/h6-11,15H,4-5,12-14H2,1-3H3
AuxInfo	1/0/N:15,16,17,19,20,1,2,11,3,4,10,21,22,18,12,5,13,6,8,9,14,7,28,23,25,24,26,27/E:(1,2)(4,5)(6,7)(9,10)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;;;;;s8s14;s15;s16;s19;s20;s7d9;s8s9s12;s14s21s22;d14;s6s17;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:4.7833,-.3652,0;4.7832,1.3698,0;5.7885,-.3652,0;5.7884,1.3698,0;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;7.7962,-.3636,0;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;4.5327,-.7979,0;4.5326,1.8024,0;6.0373,-.7989,0;6.0371,1.8036,0;.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;7.3633,-.6136,0;8.0463,-.7966,0;8.2292,-.1135,0;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	CHEMBL5193551
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193551.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193551.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193551.sdf