CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104554 (4735)

Formula C₁₆H₁₃ClN₂O₂

MW 300.74

InChIKey ZSIIKCZWUHINMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

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 3.46

logP 3.8314

PSA 43.6

MR 81.7245

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.41366

PM7_Total_Energy_ev -3369.46816

PM7_Electronic_Energy_ev -23569.44947

PM7_Dipole_Debye 1.45531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 302.59

PM7_COSMO_Volue_cubic_ang 341.55

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 3.3298990615976902

OPENEYE_Name ethyl 6-chloro-2-phenyl-imidazo[1,2-a]pyridine-3-carboxylate

SMILES c1ccc(cc1)c2c(n3c(n2)ccc(c3)Cl)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(nc2n1cc(Cl)cc2)c1ccccc1

InChI 1/C16H13ClN2O2/c1-2-21-16(20)15-14(11-6-4-3-5-7-11)18-13-9-8-12(17)10-19(13)15/h3-10H,2H2,1H3

InChI_3D 1S/C16H13ClN2O2/c1-2-21-16(20)15-14(11-6-4-3-5-7-11)18-13-9-8-12(17)10-19(13)15/h3-10H,2H2,1H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,11,10,12,6,13,9,7,8,14,21,17,18,19,20/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;s8;;s15;s7d9;s8s9s12;d14;s14s16;s13;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;/rC:7.0462,.5024,0;6.5487,-.3651,0;6.5486,1.3699,0;5.5436,-.3652,0;5.5434,1.3698,0;5.0358,.5023,0;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;-.8675,1.5033,0;7.5462,.5024,0;6.7994,-.7977,0;6.7993,1.8026,0;5.2949,-.7989,0;5.2947,1.8036,0;.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 CHEMBL104554

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104554.sdf

Formula	C₁₆H₁₃ClN₂O₂
MW	300.74
InChIKey	ZSIIKCZWUHINMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
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	3.46
logP	3.8314
PSA	43.6
MR	81.7245
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.41366
PM7_Total_Energy_ev	-3369.46816
PM7_Electronic_Energy_ev	-23569.44947
PM7_Dipole_Debye	1.45531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	302.59
PM7_COSMO_Volue_cubic_ang	341.55
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	3.3298990615976902
OPENEYE_Name	ethyl 6-chloro-2-phenyl-imidazo[1,2-a]pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(n3c(n2)ccc(c3)Cl)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc2n1cc(Cl)cc2)c1ccccc1
InChI	1/C16H13ClN2O2/c1-2-21-16(20)15-14(11-6-4-3-5-7-11)18-13-9-8-12(17)10-19(13)15/h3-10H,2H2,1H3
InChI_3D	1S/C16H13ClN2O2/c1-2-21-16(20)15-14(11-6-4-3-5-7-11)18-13-9-8-12(17)10-19(13)15/h3-10H,2H2,1H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,11,10,12,6,13,9,7,8,14,21,17,18,19,20/E:(4,5)(6,7)/rA:34nCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;s8;;s15;s7d9;s8s9s12;d14;s14s16;s13;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;/rC:7.0462,.5024,0;6.5487,-.3651,0;6.5486,1.3699,0;5.5436,-.3652,0;5.5434,1.3698,0;5.0358,.5023,0;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;-.8675,1.5033,0;7.5462,.5024,0;6.7994,-.7977,0;6.7993,1.8026,0;5.2949,-.7989,0;5.2947,1.8036,0;.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	CHEMBL104554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104554.sdf