CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190942 (2533205)

Formula C₂₀H₂₀N₂O₂

MW 320.39

InChIKey FJCLYVYMNRLBMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

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 3.78

logP 3.8342

PSA 44.12

MR 93.9105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.90129

PM7_Total_Energy_ev -3688.90994

PM7_Electronic_Energy_ev -26055.20209

PM7_Dipole_Debye 4.82764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 368.96

PM7_COSMO_Volue_cubic_ang 399.17

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.9688639551192146

OPENEYE_Name ethyl 4-[2-(4-imidazol-1-ylphenyl)ethyl]benzoate

SMILES c1cc(ccc1C(=O)OCC)CCc2ccc(cc2)n3ccnc3

Canonical_SMILES CCOC(=O)c1ccc(cc1)CCc1ccc(cc1)n1cncc1

InChI 1/C20H20N2O2/c1-2-24-20(23)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)22-14-13-21-15-22/h5-15H,2-4H2,1H3

InChI_3D 1S/C20H20N2O2/c1-2-24-20(23)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)22-14-13-21-15-22/h5-15H,2-4H2,1H3

AuxInfo 1/0/N:17,20,18,19,3,4,5,6,1,2,7,8,9,10,11,13,14,12,15,16,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;s12;;s13;s14s18;s17;s9d11;s10s11s15;d16;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.3567,9.0672,0;-.3783,9.0646,0;1.3582,8.062,0;-.3768,8.0594,0;1.3644,4.0568,0;-.3706,4.0542,0;1.3659,3.0516,0;-.3691,3.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4884,9.5634,0;.4915,7.553,0;.4961,4.553,0;.4992,2.5426,0;.4869,10.5634,0;-.3829,13.0621,0;.493,6.553,0;.4946,5.553,0;-.3814,12.0621,0;1.0014,0,0;.5007,1.5426,0;1.3522,11.0647,0;-.3799,11.0621,0;1.789,9.3185,0;-.8113,9.3145,0;1.7924,7.814,0;-.8101,7.81,0;1.7966,4.3081,0;-.8037,4.3041,0;1.8,2.8036,0;-.8025,2.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.8829,13.0613,0;-.3837,13.5621,0;.1171,13.0628,0;.993,6.5538,0;-.007,6.5522,0;-.0054,5.5522,0;.9946,5.5538,0;.1186,12.0628,0;-.8814,12.0613,0;

Duplicates CHEMBL5190942

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190942.sdf

Formula	C₂₀H₂₀N₂O₂
MW	320.39
InChIKey	FJCLYVYMNRLBMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
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	3.78
logP	3.8342
PSA	44.12
MR	93.9105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.90129
PM7_Total_Energy_ev	-3688.90994
PM7_Electronic_Energy_ev	-26055.20209
PM7_Dipole_Debye	4.82764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	368.96
PM7_COSMO_Volue_cubic_ang	399.17
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.9688639551192146
OPENEYE_Name	ethyl 4-[2-(4-imidazol-1-ylphenyl)ethyl]benzoate
SMILES	c1cc(ccc1C(=O)OCC)CCc2ccc(cc2)n3ccnc3
Canonical_SMILES	CCOC(=O)c1ccc(cc1)CCc1ccc(cc1)n1cncc1
InChI	1/C20H20N2O2/c1-2-24-20(23)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)22-14-13-21-15-22/h5-15H,2-4H2,1H3
InChI_3D	1S/C20H20N2O2/c1-2-24-20(23)18-9-5-16(6-10-18)3-4-17-7-11-19(12-8-17)22-14-13-21-15-22/h5-15H,2-4H2,1H3
AuxInfo	1/0/N:17,20,18,19,3,4,5,6,1,2,7,8,9,10,11,13,14,12,15,16,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;s12;;s13;s14s18;s17;s9d11;s10s11s15;d16;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.3567,9.0672,0;-.3783,9.0646,0;1.3582,8.062,0;-.3768,8.0594,0;1.3644,4.0568,0;-.3706,4.0542,0;1.3659,3.0516,0;-.3691,3.049,0;;-.3065,.9519,0;1.3131,.9519,0;.4884,9.5634,0;.4915,7.553,0;.4961,4.553,0;.4992,2.5426,0;.4869,10.5634,0;-.3829,13.0621,0;.493,6.553,0;.4946,5.553,0;-.3814,12.0621,0;1.0014,0,0;.5007,1.5426,0;1.3522,11.0647,0;-.3799,11.0621,0;1.789,9.3185,0;-.8113,9.3145,0;1.7924,7.814,0;-.8101,7.81,0;1.7966,4.3081,0;-.8037,4.3041,0;1.8,2.8036,0;-.8025,2.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.8829,13.0613,0;-.3837,13.5621,0;.1171,13.0628,0;.993,6.5538,0;-.007,6.5522,0;-.0054,5.5522,0;.9946,5.5538,0;.1186,12.0628,0;-.8814,12.0613,0;
Duplicates	CHEMBL5190942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190942.sdf