CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104724 (4917)

Formula C₁₇H₁₆N₂O₂

MW 280.33

InChIKey KFOYJIBAAAQONP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

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 3.14

logP 3.4864

PSA 43.6

MR 81.6805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.47529

PM7_Total_Energy_ev -3266.23326

PM7_Electronic_Energy_ev -23602.95944

PM7_Dipole_Debye 1.52847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 301.7

PM7_COSMO_Volue_cubic_ang 340.16

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.928135623272028

OPENEYE_Name ethyl 2-(p-tolyl)imidazo[1,2-a]pyridine-3-carboxylate

SMILES c1cc(ccc1c2c(n3c(n2)cccc3)C(=O)OCC)C

Canonical_SMILES CCOC(=O)c1c(nc2n1cccc2)c1ccc(cc1)C

InChI 1/C17H16N2O2/c1-3-21-17(20)16-15(13-9-7-12(2)8-10-13)18-14-6-4-5-11-19(14)16/h4-11H,3H2,1-2H3

InChI_3D 1S/C17H16N2O2/c1-3-21-17(20)16-15(13-9-7-12(2)8-10-13)18-14-6-4-5-11-19(14)16/h4-11H,3H2,1-2H3

AuxInfo 1/0/N:16,15,17,11,12,10,3,4,1,2,13,6,5,9,7,8,14,18,19,20,21/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;s11;d12;s8;s6;;s16;s7d9;s8s9s13;d14;s14s17;s1;s2;s3;s4;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:5.5333,-.3652,0;5.5332,1.3698,0;6.5385,-.3651,0;6.5384,1.3699,0;5.0358,.5023,0;7.0462,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;3.0029,2.2678,0;8.0462,.5025,0;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;5.2827,-.7978,0;5.2826,1.8025,0;6.7873,-.7988,0;6.7871,1.8037,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;8.0462,.0025,0;8.0462,1.0025,0;8.5462,.5025,0;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 CHEMBL104724

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104724.sdf

Formula	C₁₇H₁₆N₂O₂
MW	280.33
InChIKey	KFOYJIBAAAQONP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
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	3.14
logP	3.4864
PSA	43.6
MR	81.6805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.47529
PM7_Total_Energy_ev	-3266.23326
PM7_Electronic_Energy_ev	-23602.95944
PM7_Dipole_Debye	1.52847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	301.7
PM7_COSMO_Volue_cubic_ang	340.16
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.928135623272028
OPENEYE_Name	ethyl 2-(p-tolyl)imidazo[1,2-a]pyridine-3-carboxylate
SMILES	c1cc(ccc1c2c(n3c(n2)cccc3)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1c(nc2n1cccc2)c1ccc(cc1)C
InChI	1/C17H16N2O2/c1-3-21-17(20)16-15(13-9-7-12(2)8-10-13)18-14-6-4-5-11-19(14)16/h4-11H,3H2,1-2H3
InChI_3D	1S/C17H16N2O2/c1-3-21-17(20)16-15(13-9-7-12(2)8-10-13)18-14-6-4-5-11-19(14)16/h4-11H,3H2,1-2H3
AuxInfo	1/0/N:16,15,17,11,12,10,3,4,1,2,13,6,5,9,7,8,14,18,19,20,21/E:(7,8)(9,10)/rA:37nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;s11;d12;s8;s6;;s16;s7d9;s8s9s13;d14;s14s17;s1;s2;s3;s4;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:5.5333,-.3652,0;5.5332,1.3698,0;6.5385,-.3651,0;6.5384,1.3699,0;5.0358,.5023,0;7.0462,.5024,0;3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;3.0029,2.2678,0;8.0462,.5025,0;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;5.2827,-.7978,0;5.2826,1.8025,0;6.7873,-.7988,0;6.7871,1.8037,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;8.0462,.0025,0;8.0462,1.0025,0;8.5462,.5025,0;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	CHEMBL104724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104724.sdf