CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106717 (7114)

Formula C₁₆H₁₂Cl₂N₂O₂

MW 335.19

InChIKey ODWOKCOGJOMDNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

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 4.08

logP 4.4848

PSA 43.6

MR 86.7345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.12078

PM7_Total_Energy_ev -3623.0303

PM7_Electronic_Energy_ev -25383.79087

PM7_Dipole_Debye 1.87893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 321.45

PM7_COSMO_Volue_cubic_ang 364.85

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -5.395

PM7_Electronigativity_ev 5.395

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 3.521174086619889

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

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

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

InChI 1/C16H12Cl2N2O2/c1-2-22-16(21)15-14(10-3-5-11(17)6-4-10)19-13-8-7-12(18)9-20(13)15/h3-9H,2H2,1H3

InChI_3D 1S/C16H12Cl2N2O2/c1-2-22-16(21)15-14(10-3-5-11(17)6-4-10)19-13-8-7-12(18)9-20(13)15/h3-9H,2H2,1H3

AuxInfo 1/0/N:15,16,1,2,3,4,11,10,12,5,6,13,9,7,8,14,21,22,17,18,19,20/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;;s15;s7d9;s8s9s12;d14;s14s16;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;/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;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;-.8675,1.5033,0;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;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 CHEMBL106717

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106717.sdf

Formula	C₁₆H₁₂Cl₂N₂O₂
MW	335.19
InChIKey	ODWOKCOGJOMDNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
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	4.08
logP	4.4848
PSA	43.6
MR	86.7345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.12078
PM7_Total_Energy_ev	-3623.0303
PM7_Electronic_Energy_ev	-25383.79087
PM7_Dipole_Debye	1.87893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	321.45
PM7_COSMO_Volue_cubic_ang	364.85
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-5.395
PM7_Electronigativity_ev	5.395
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	3.521174086619889
OPENEYE_Name	ethyl 6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridine-3-carboxylate
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)Cl)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)c1c(nc2n1cc(Cl)cc2)c1ccc(cc1)Cl
InChI	1/C16H12Cl2N2O2/c1-2-22-16(21)15-14(10-3-5-11(17)6-4-10)19-13-8-7-12(18)9-20(13)15/h3-9H,2H2,1H3
InChI_3D	1S/C16H12Cl2N2O2/c1-2-22-16(21)15-14(10-3-5-11(17)6-4-10)19-13-8-7-12(18)9-20(13)15/h3-9H,2H2,1H3
AuxInfo	1/0/N:15,16,1,2,3,4,11,10,12,5,6,13,9,7,8,14,21,22,17,18,19,20/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;;s15;s7d9;s8s9s12;d14;s14s16;s6;s13;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;/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;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;-.8675,1.5033,0;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;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	CHEMBL106717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106717.sdf