CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106775 (7180)

Formula C₁₉H₁₈Cl₂N₂O₂

MW 377.27

InChIKey KAMNBSDAKZWEIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 5

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 5.15

logP 5.1939

PSA 43.6

MR 100.934

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.86578

PM7_Total_Energy_ev -4072.8624

PM7_Electronic_Energy_ev -30914.16707

PM7_Dipole_Debye 5.31657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 386.35

PM7_COSMO_Volue_cubic_ang 427.38

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 3.296369639794168

OPENEYE_Name butyl 2-(6,8-dichloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)acetate

SMILES c1ccc(cc1)c2c(n3c(n2)c(cc(c3)Cl)Cl)CC(=O)OCCCC

Canonical_SMILES CCCCOC(=O)Cc1c(nc2n1cc(Cl)cc2Cl)c1ccccc1

InChI 1/C19H18Cl2N2O2/c1-2-3-9-25-17(24)11-16-18(13-7-5-4-6-8-13)22-19-15(21)10-14(20)12-23(16)19/h4-8,10,12H,2-3,9,11H2,1H3

InChI_3D 1S/C19H18Cl2N2O2/c1-2-3-9-25-17(24)11-16-18(13-7-5-4-6-8-13)22-19-15(21)10-14(20)12-23(16)19/h4-8,10,12H,2-3,9,11H2,1H3

AuxInfo 1/0/N:15,17,18,1,2,3,4,5,19,10,16,11,6,13,12,8,14,7,9,25,24,20,21,22,23/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;;;s9d10;s10d11;;;s8s14;s15;s17;s18;s7d9;s8s9s11;d14;s14s19;s12;s13;s1;s2;s3;s4;s5;s10;s11;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.3119,3.2189,0;5.5263,7.231,0;3.0029,2.2678,0;5.2172,6.2799,0;4.9082,5.3289,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;.8674,-1.4979,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;-.4327,-.2506,0;.868,2.0137,0;6.0018,7.0764,0;5.0507,7.3855,0;5.6808,7.7065,0;3.4784,2.1133,0;2.5273,2.4224,0;4.7417,6.4344,0;5.6927,6.1254,0;4.4326,5.4834,0;5.3837,5.1743,0;4.1236,4.5323,0;5.0746,4.2233,0;

Duplicates CHEMBL106775

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106775.sdf

Formula	C₁₉H₁₈Cl₂N₂O₂
MW	377.27
InChIKey	KAMNBSDAKZWEIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	5
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	5.15
logP	5.1939
PSA	43.6
MR	100.934
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.86578
PM7_Total_Energy_ev	-4072.8624
PM7_Electronic_Energy_ev	-30914.16707
PM7_Dipole_Debye	5.31657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	386.35
PM7_COSMO_Volue_cubic_ang	427.38
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	3.296369639794168
OPENEYE_Name	butyl 2-(6,8-dichloro-2-phenyl-imidazo[1,2-a]pyridin-3-yl)acetate
SMILES	c1ccc(cc1)c2c(n3c(n2)c(cc(c3)Cl)Cl)CC(=O)OCCCC
Canonical_SMILES	CCCCOC(=O)Cc1c(nc2n1cc(Cl)cc2Cl)c1ccccc1
InChI	1/C19H18Cl2N2O2/c1-2-3-9-25-17(24)11-16-18(13-7-5-4-6-8-13)22-19-15(21)10-14(20)12-23(16)19/h4-8,10,12H,2-3,9,11H2,1H3
InChI_3D	1S/C19H18Cl2N2O2/c1-2-3-9-25-17(24)11-16-18(13-7-5-4-6-8-13)22-19-15(21)10-14(20)12-23(16)19/h4-8,10,12H,2-3,9,11H2,1H3
AuxInfo	1/0/N:15,17,18,1,2,3,4,5,19,10,16,11,6,13,12,8,14,7,9,25,24,20,21,22,23/E:(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;;;s9d10;s10d11;;;s8s14;s15;s17;s18;s7d9;s8s9s11;d14;s14s19;s12;s13;s1;s2;s3;s4;s5;s10;s11;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.3119,3.2189,0;5.5263,7.231,0;3.0029,2.2678,0;5.2172,6.2799,0;4.9082,5.3289,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;.8674,-1.4979,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;-.4327,-.2506,0;.868,2.0137,0;6.0018,7.0764,0;5.0507,7.3855,0;5.6808,7.7065,0;3.4784,2.1133,0;2.5273,2.4224,0;4.7417,6.4344,0;5.6927,6.1254,0;4.4326,5.4834,0;5.3837,5.1743,0;4.1236,4.5323,0;5.0746,4.2233,0;
Duplicates	CHEMBL106775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106775.sdf