CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107295 (7776)

Formula C₁₇H₁₃Cl₃N₂O₂

MW 383.66

InChIKey VLKINUOIOAHQAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

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 4.78

logP 5.0671

PSA 43.6

MR 96.33

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.2577

PM7_Total_Energy_ev -4026.49481

PM7_Electronic_Energy_ev -29126.09502

PM7_Dipole_Debye 5.56373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 366.97

PM7_COSMO_Volue_cubic_ang 407.82

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.4809262214583843

OPENEYE_Name ethyl 2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetate

SMILES c1cc(ccc1c2c(n3c(n2)c(cc(c3)Cl)Cl)CC(=O)OCC)Cl

Canonical_SMILES CCOC(=O)Cc1c(nc2n1cc(Cl)cc2Cl)c1ccc(cc1)Cl

InChI 1/C17H13Cl3N2O2/c1-2-24-15(23)8-14-16(10-3-5-11(18)6-4-10)21-17-13(20)7-12(19)9-22(14)17/h3-7,9H,2,8H2,1H3

InChI_3D 1S/C17H13Cl3N2O2/c1-2-24-15(23)8-14-16(10-3-5-11(18)6-4-10)21-17-13(20)7-12(19)9-22(14)17/h3-7,9H,2,8H2,1H3

AuxInfo 1/0/N:15,17,1,2,3,4,10,16,11,5,6,13,12,8,14,7,9,22,24,23,18,19,20,21/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCCNNOOClClClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;;s9d10;s10d11;;;s8s14;s15;s7d9;s8s9s11;d14;s14s17;s6;s12;s13;s1;s2;s3;s4;s10;s11;s15;s15;s15;s16;s16;s17;s17;/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;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.3119,3.2189,0;4.9082,5.3289,0;3.0029,2.2678,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;7.2962,.5024,0;.8674,-1.4979,0;-.8675,1.5033,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;.868,2.0137,0;5.3837,5.1743,0;4.4326,5.4834,0;5.0627,5.8044,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1236,4.5323,0;5.0746,4.2233,0;

Duplicates CHEMBL107295

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107295.sdf

Formula	C₁₇H₁₃Cl₃N₂O₂
MW	383.66
InChIKey	VLKINUOIOAHQAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
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	4.78
logP	5.0671
PSA	43.6
MR	96.33
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.2577
PM7_Total_Energy_ev	-4026.49481
PM7_Electronic_Energy_ev	-29126.09502
PM7_Dipole_Debye	5.56373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	366.97
PM7_COSMO_Volue_cubic_ang	407.82
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.4809262214583843
OPENEYE_Name	ethyl 2-[6,8-dichloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]acetate
SMILES	c1cc(ccc1c2c(n3c(n2)c(cc(c3)Cl)Cl)CC(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)Cc1c(nc2n1cc(Cl)cc2Cl)c1ccc(cc1)Cl
InChI	1/C17H13Cl3N2O2/c1-2-24-15(23)8-14-16(10-3-5-11(18)6-4-10)21-17-13(20)7-12(19)9-22(14)17/h3-7,9H,2,8H2,1H3
InChI_3D	1S/C17H13Cl3N2O2/c1-2-24-15(23)8-14-16(10-3-5-11(18)6-4-10)21-17-13(20)7-12(19)9-22(14)17/h3-7,9H,2,8H2,1H3
AuxInfo	1/0/N:15,17,1,2,3,4,10,16,11,5,6,13,12,8,14,7,9,22,24,23,18,19,20,21/E:(3,4)(5,6)/rA:37nCCCCCCCCCCCCCCCCCNNOOClClClHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;;s9d10;s10d11;;;s8s14;s15;s7d9;s8s9s11;d14;s14s17;s6;s12;s13;s1;s2;s3;s4;s10;s11;s15;s15;s15;s16;s16;s17;s17;/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;;.868,1.5137,0;.868,-.4979,0;0,1.0058,0;3.3119,3.2189,0;4.9082,5.3289,0;3.0029,2.2678,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;7.2962,.5024,0;.8674,-1.4979,0;-.8675,1.5033,0;4.5326,1.8024,0;4.5327,-.7979,0;6.0371,1.8036,0;6.0373,-.7989,0;-.4327,-.2506,0;.868,2.0137,0;5.3837,5.1743,0;4.4326,5.4834,0;5.0627,5.8044,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1236,4.5323,0;5.0746,4.2233,0;
Duplicates	CHEMBL107295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107295.sdf