CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105735 (5949)

Formula C₁₇H₁₅ClN₂O₂

MW 314.77

InChIKey JLYYPDNOEKBLHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

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 3.76

logP 4.1398

PSA 43.6

MR 86.6905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.0585

PM7_Total_Energy_ev -3519.78995

PM7_Electronic_Energy_ev -25434.32863

PM7_Dipole_Debye 4.52899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 321.11

PM7_COSMO_Volue_cubic_ang 363.88

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 3.0984756936210576

OPENEYE_Name ethyl 2-(4-chlorophenyl)-6-methyl-imidazo[1,2-a]pyridine-3-carboxylate

SMILES c1cc(ccc1c2c(n3c(n2)ccc(c3)C)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)c1c(nc2n1cc(C)cc2)c1ccc(cc1)Cl

InChI 1/C17H15ClN2O2/c1-3-22-17(21)16-15(12-5-7-13(18)8-6-12)19-14-9-4-11(2)10-20(14)16/h4-10H,3H2,1-2H3

InChI_3D 1S/C17H15ClN2O2/c1-3-22-17(21)16-15(12-5-7-13(18)8-6-12)19-14-9-4-11(2)10-20(14)16/h4-10H,3H2,1-2H3

AuxInfo 1/0/N:16,15,17,11,1,2,3,4,10,12,13,5,6,9,7,8,14,22,18,19,20,21/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;s13;;s16;s7d9;s8s9s12;d14;s14s17;s6;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;/rC:5.5332,1.3698,0;5.5333,-.3652,0;6.5384,1.3699,0;6.5385,-.3651,0;5.0358,.5023,0;7.0462,.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;3.0029,2.2678,0;-1.5181,1.8764,0;4.5991,4.3778,0;4.2901,3.4268,0;2.6938,-.3126,0;1.736,1.0058,0;2.3337,3.011,0;3.981,2.4757,0;8.0462,.5025,0;5.2826,1.8025,0;5.2827,-.7978,0;6.7871,1.8037,0;6.7873,-.7988,0;.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;5.0746,4.2233,0;4.1236,4.5323,0;4.7536,4.8533,0;3.8145,3.5813,0;4.7656,3.2722,0;

Duplicates CHEMBL105735

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105735.sdf

Formula	C₁₇H₁₅ClN₂O₂
MW	314.77
InChIKey	JLYYPDNOEKBLHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
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	3.76
logP	4.1398
PSA	43.6
MR	86.6905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.0585
PM7_Total_Energy_ev	-3519.78995
PM7_Electronic_Energy_ev	-25434.32863
PM7_Dipole_Debye	4.52899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	321.11
PM7_COSMO_Volue_cubic_ang	363.88
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	3.0984756936210576
OPENEYE_Name	ethyl 2-(4-chlorophenyl)-6-methyl-imidazo[1,2-a]pyridine-3-carboxylate
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)C)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)c1c(nc2n1cc(C)cc2)c1ccc(cc1)Cl
InChI	1/C17H15ClN2O2/c1-3-22-17(21)16-15(12-5-7-13(18)8-6-12)19-14-9-4-11(2)10-20(14)16/h4-10H,3H2,1-2H3
InChI_3D	1S/C17H15ClN2O2/c1-3-22-17(21)16-15(12-5-7-13(18)8-6-12)19-14-9-4-11(2)10-20(14)16/h4-10H,3H2,1-2H3
AuxInfo	1/0/N:16,15,17,11,1,2,3,4,10,12,13,5,6,9,7,8,14,22,18,19,20,21/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;s13;;s16;s7d9;s8s9s12;d14;s14s17;s6;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;/rC:5.5332,1.3698,0;5.5333,-.3652,0;6.5384,1.3699,0;6.5385,-.3651,0;5.0358,.5023,0;7.0462,.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;3.0029,2.2678,0;-1.5181,1.8764,0;4.5991,4.3778,0;4.2901,3.4268,0;2.6938,-.3126,0;1.736,1.0058,0;2.3337,3.011,0;3.981,2.4757,0;8.0462,.5025,0;5.2826,1.8025,0;5.2827,-.7978,0;6.7871,1.8037,0;6.7873,-.7988,0;.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;5.0746,4.2233,0;4.1236,4.5323,0;4.7536,4.8533,0;3.8145,3.5813,0;4.7656,3.2722,0;
Duplicates	CHEMBL105735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105735.sdf