CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106691 (7082)

Formula C₁₈H₁₈N₂O₂

MW 294.35

InChIKey LIWFGLVFRZNVLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

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 3.23

logP 3.4153

PSA 43.6

MR 86.266

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.47873

PM7_Total_Energy_ev -3416.25591

PM7_Electronic_Energy_ev -25256.626

PM7_Dipole_Debye 5.19177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 329.34

PM7_COSMO_Volue_cubic_ang 361.92

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.5855686571598335

OPENEYE_Name ethyl 2-(6-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)acetate

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

Canonical_SMILES CCOC(=O)Cc1c(nc2n1cc(C)cc2)c1ccccc1

InChI 1/C18H18N2O2/c1-3-22-17(21)11-15-18(14-7-5-4-6-8-14)19-16-10-9-13(2)12-20(15)16/h4-10,12H,3,11H2,1-2H3

InChI_3D 1S/C18H18N2O2/c1-3-22-17(21)11-15-18(14-7-5-4-6-8-14)19-16-10-9-13(2)12-20(15)16/h4-10,12H,3,11H2,1-2H3

AuxInfo 1/0/N:16,15,18,1,2,3,4,5,11,10,17,12,13,6,8,9,14,7,19,20,21,22/E:(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;s13;;s8s14;s16;s7d9;s8s9s12;d14;s14s18;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.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;3.3119,3.2189,0;-1.5181,1.8764,0;4.9082,5.3289,0;3.0029,2.2678,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.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;5.3837,5.1743,0;4.4326,5.4834,0;5.0627,5.8044,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1236,4.5323,0;5.0746,4.2233,0;

Duplicates CHEMBL106691

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106691.sdf

Formula	C₁₈H₁₈N₂O₂
MW	294.35
InChIKey	LIWFGLVFRZNVLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
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	3.23
logP	3.4153
PSA	43.6
MR	86.266
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.47873
PM7_Total_Energy_ev	-3416.25591
PM7_Electronic_Energy_ev	-25256.626
PM7_Dipole_Debye	5.19177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	329.34
PM7_COSMO_Volue_cubic_ang	361.92
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.5855686571598335
OPENEYE_Name	ethyl 2-(6-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)acetate
SMILES	c1ccc(cc1)c2c(n3c(n2)ccc(c3)C)CC(=O)OCC
Canonical_SMILES	CCOC(=O)Cc1c(nc2n1cc(C)cc2)c1ccccc1
InChI	1/C18H18N2O2/c1-3-22-17(21)11-15-18(14-7-5-4-6-8-14)19-16-10-9-13(2)12-20(15)16/h4-10,12H,3,11H2,1-2H3
InChI_3D	1S/C18H18N2O2/c1-3-22-17(21)11-15-18(14-7-5-4-6-8-14)19-16-10-9-13(2)12-20(15)16/h4-10,12H,3,11H2,1-2H3
AuxInfo	1/0/N:16,15,18,1,2,3,4,5,11,10,17,12,13,6,8,9,14,7,19,20,21,22/E:(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;d10;;s11d12;;s13;;s8s14;s16;s7d9;s8s9s12;d14;s14s18;s1;s2;s3;s4;s5;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;4.2858,.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;3.3119,3.2189,0;-1.5181,1.8764,0;4.9082,5.3289,0;3.0029,2.2678,0;4.5991,4.3778,0;2.6938,-.3126,0;1.736,1.0058,0;2.6428,3.9621,0;4.2901,3.4268,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.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;5.3837,5.1743,0;4.4326,5.4834,0;5.0627,5.8044,0;3.4784,2.1133,0;2.5273,2.4224,0;4.1236,4.5323,0;5.0746,4.2233,0;
Duplicates	CHEMBL106691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106691.sdf