CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106780 (7185)

Formula C₁₆H₁₄N₂O₂

MW 266.3

InChIKey XFGHRPOEPNBKEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

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 2.85

logP 3.178

PSA 43.6

MR 76.7145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.72808

PM7_Total_Energy_ev -3116.08033

PM7_Electronic_Energy_ev -21781.25583

PM7_Dipole_Debye 1.77148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 283.31

PM7_COSMO_Volue_cubic_ang 318.72

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 3.0276382526564345

OPENEYE_Name ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate

SMILES c1ccc(cc1)c2c(n3c(n2)cccc3)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(nc2n1cccc2)c1ccccc1

InChI 1/C16H14N2O2/c1-2-20-16(19)15-14(12-8-4-3-5-9-12)17-13-10-6-7-11-18(13)15/h3-11H,2H2,1H3

InChI_3D 1S/C16H14N2O2/c1-2-20-16(19)15-14(12-8-4-3-5-9-12)17-13-10-6-7-11-18(13)15/h3-11H,2H2,1H3

AuxInfo 1/0/N:15,16,1,2,3,11,12,4,5,10,13,6,9,7,8,14,17,18,19,20/E:(4,5)(8,9)/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;s11;d12;s8;;s15;s7d9;s8s9s13;d14;s14s16;s1;s2;s3;s4;s5;s10;s11;s12;s13;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;;0,1.0058,0;.868,1.5137,0;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;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;-.4337,1.2545,0;.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 CHEMBL106780

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106780.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106780.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106780.sdf

Formula	C₁₆H₁₄N₂O₂
MW	266.3
InChIKey	XFGHRPOEPNBKEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
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	2.85
logP	3.178
PSA	43.6
MR	76.7145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.72808
PM7_Total_Energy_ev	-3116.08033
PM7_Electronic_Energy_ev	-21781.25583
PM7_Dipole_Debye	1.77148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	283.31
PM7_COSMO_Volue_cubic_ang	318.72
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	3.0276382526564345
OPENEYE_Name	ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILES	c1ccc(cc1)c2c(n3c(n2)cccc3)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc2n1cccc2)c1ccccc1
InChI	1/C16H14N2O2/c1-2-20-16(19)15-14(12-8-4-3-5-9-12)17-13-10-6-7-11-18(13)15/h3-11H,2H2,1H3
InChI_3D	1S/C16H14N2O2/c1-2-20-16(19)15-14(12-8-4-3-5-9-12)17-13-10-6-7-11-18(13)15/h3-11H,2H2,1H3
AuxInfo	1/0/N:15,16,1,2,3,11,12,4,5,10,13,6,9,7,8,14,17,18,19,20/E:(4,5)(8,9)/rA:34nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;s11;d12;s8;;s15;s7d9;s8s9s13;d14;s14s16;s1;s2;s3;s4;s5;s10;s11;s12;s13;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;;0,1.0058,0;.868,1.5137,0;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;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;-.4337,1.2545,0;.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	CHEMBL106780
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106780.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106780.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106780.sdf