CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106692 (7083)

Formula C₁₈H₁₈N₂O₂

MW 294.35

InChIKey ORVOTRZENBOXDV-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 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 3.44

logP 3.7948

PSA 43.6

MR 86.6465

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.83939

PM7_Total_Energy_ev -3416.37005

PM7_Electronic_Energy_ev -25480.7808

PM7_Dipole_Debye 1.92803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 320.45

PM7_COSMO_Volue_cubic_ang 361.61

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.799547242206235

OPENEYE_Name ethyl 6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridine-3-carboxylate

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

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

InChI 1/C18H18N2O2/c1-4-22-18(21)17-16(14-8-5-12(2)6-9-14)19-15-10-7-13(3)11-20(15)17/h5-11H,4H2,1-3H3

InChI_3D 1S/C18H18N2O2/c1-4-22-18(21)17-16(14-8-5-12(2)6-9-14)19-15-10-7-13(3)11-20(15)17/h5-11H,4H2,1-3H3

AuxInfo 1/0/N:17,15,16,18,3,4,11,1,2,10,12,6,13,5,9,7,8,14,19,20,21,22/E:(5,6)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;s6;s13;;s17;s7d9;s8s9s12;d14;s14s18;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/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;;.868,1.5137,0;0,1.0058,0;3.0029,2.2678,0;8.0462,.5025,0;-1.5181,1.8764,0;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;.868,2.0137,0;8.0462,.0025,0;8.0462,1.0025,0;8.5462,.5025,0;-1.7668,1.4426,0;-1.2693,2.3101,0;-1.9518,2.1251,0;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 CHEMBL106692

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106692.sdf

Formula	C₁₈H₁₈N₂O₂
MW	294.35
InChIKey	ORVOTRZENBOXDV-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	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	3.44
logP	3.7948
PSA	43.6
MR	86.6465
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.83939
PM7_Total_Energy_ev	-3416.37005
PM7_Electronic_Energy_ev	-25480.7808
PM7_Dipole_Debye	1.92803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	320.45
PM7_COSMO_Volue_cubic_ang	361.61
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.799547242206235
OPENEYE_Name	ethyl 6-methyl-2-(p-tolyl)imidazo[1,2-a]pyridine-3-carboxylate
SMILES	c1cc(ccc1c2c(n3c(n2)ccc(c3)C)C(=O)OCC)C
Canonical_SMILES	CCOC(=O)c1c(nc2n1cc(C)cc2)c1ccc(cc1)C
InChI	1/C18H18N2O2/c1-4-22-18(21)17-16(14-8-5-12(2)6-9-14)19-15-10-7-13(3)11-20(15)17/h5-11H,4H2,1-3H3
InChI_3D	1S/C18H18N2O2/c1-4-22-18(21)17-16(14-8-5-12(2)6-9-14)19-15-10-7-13(3)11-20(15)17/h5-11H,4H2,1-3H3
AuxInfo	1/0/N:17,15,16,18,3,4,11,1,2,10,12,6,13,5,9,7,8,14,19,20,21,22/E:(5,6)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;s9;d10;;s11d12;s8;s6;s13;;s17;s7d9;s8s9s12;d14;s14s18;s1;s2;s3;s4;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;/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;;.868,1.5137,0;0,1.0058,0;3.0029,2.2678,0;8.0462,.5025,0;-1.5181,1.8764,0;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;.868,2.0137,0;8.0462,.0025,0;8.0462,1.0025,0;8.5462,.5025,0;-1.7668,1.4426,0;-1.2693,2.3101,0;-1.9518,2.1251,0;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	CHEMBL106692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106692.sdf