CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186419 (2528271)

Formula C₂₀H₂₆N₂O₂

MW 326.44

InChIKey IJFYYUSLKAOHDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

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 3.98

logP 4.2537

PSA 42.43

MR 98.783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.02754

PM7_Total_Energy_ev -3770.81349

PM7_Electronic_Energy_ev -29485.45415

PM7_Dipole_Debye 4.44795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 382.34

PM7_COSMO_Volue_cubic_ang 422.96

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.187427004538578

OPENEYE_Name ~{N}-ethyl-2-[(4-isopropyl-6-methyl-2-pyridyl)oxy]-~{N}-(m-tolyl)acetamide

SMILES c1cc(cc(c1)N(C(=O)COc2cc(cc(n2)C)C(C)C)CC)C

Canonical_SMILES CCN(c1cccc(c1)C)C(=O)COc1cc(cc(n1)C)C(C)C

InChI 1/C20H26N2O2/c1-6-22(18-9-7-8-15(4)10-18)20(23)13-24-19-12-17(14(2)3)11-16(5)21-19/h7-12,14H,6,13H2,1-5H3

InChI_3D 1S/C20H26N2O2/c1-6-22(18-9-7-8-15(4)10-18)20(23)13-24-19-12-17(14(2)3)11-16(5)21-19/h7-12,14H,6,13H2,1-5H3

AuxInfo 1/0/N:15,16,17,13,14,19,1,2,3,4,5,6,18,20,7,10,8,9,11,12,21,22,23,24/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;;s7;s10;;;;s12;s15;s8s16s17;d10s11;s9s12s19;d12;s11s18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:5.7508,2.9868,0;6.2509,3.8529,0;4.7456,2.9898,0;4.7507,4.7248,0;-.8675,.4975,0;.8675,.4975,0;5.7559,4.7218,0;;4.2405,3.8588,0;-.8675,1.5027,0;.8675,1.5027,0;2.7379,2.9972,0;6.2598,5.5856,0;-1.735,2.0001,0;2.2456,5.5967,0;1,-1,0;-1,-1,0;1.7379,3.0001,0;2.7431,4.7292,0;0,-1,0;0,2.0104,0;3.2405,3.8617,0;3.2354,2.1297,0;1.735,2.0001,0;6.0002,2.5534,0;6.7509,3.8514,0;4.4956,2.5568,0;4.5033,5.1593,0;-1.3001,.2469,0;1.3001,.2469,0;6.6917,5.3337,0;5.8278,5.8375,0;6.5117,6.0175,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.6794,5.8454,0;1.9969,6.0305,0;1.8119,5.348,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;1.7394,3.5001,0;1.2379,3.0016,0;2.3093,4.4805,0;3.1768,4.978,0;0,-1.5,0;

Duplicates CHEMBL5186419

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186419.sdf

Formula	C₂₀H₂₆N₂O₂
MW	326.44
InChIKey	IJFYYUSLKAOHDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
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	3.98
logP	4.2537
PSA	42.43
MR	98.783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.02754
PM7_Total_Energy_ev	-3770.81349
PM7_Electronic_Energy_ev	-29485.45415
PM7_Dipole_Debye	4.44795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	382.34
PM7_COSMO_Volue_cubic_ang	422.96
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.187427004538578
OPENEYE_Name	~{N}-ethyl-2-[(4-isopropyl-6-methyl-2-pyridyl)oxy]-~{N}-(m-tolyl)acetamide
SMILES	c1cc(cc(c1)N(C(=O)COc2cc(cc(n2)C)C(C)C)CC)C
Canonical_SMILES	CCN(c1cccc(c1)C)C(=O)COc1cc(cc(n1)C)C(C)C
InChI	1/C20H26N2O2/c1-6-22(18-9-7-8-15(4)10-18)20(23)13-24-19-12-17(14(2)3)11-16(5)21-19/h7-12,14H,6,13H2,1-5H3
InChI_3D	1S/C20H26N2O2/c1-6-22(18-9-7-8-15(4)10-18)20(23)13-24-19-12-17(14(2)3)11-16(5)21-19/h7-12,14H,6,13H2,1-5H3
AuxInfo	1/0/N:15,16,17,13,14,19,1,2,3,4,5,6,18,20,7,10,8,9,11,12,21,22,23,24/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;;s7;s10;;;;s12;s15;s8s16s17;d10s11;s9s12s19;d12;s11s18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:5.7508,2.9868,0;6.2509,3.8529,0;4.7456,2.9898,0;4.7507,4.7248,0;-.8675,.4975,0;.8675,.4975,0;5.7559,4.7218,0;;4.2405,3.8588,0;-.8675,1.5027,0;.8675,1.5027,0;2.7379,2.9972,0;6.2598,5.5856,0;-1.735,2.0001,0;2.2456,5.5967,0;1,-1,0;-1,-1,0;1.7379,3.0001,0;2.7431,4.7292,0;0,-1,0;0,2.0104,0;3.2405,3.8617,0;3.2354,2.1297,0;1.735,2.0001,0;6.0002,2.5534,0;6.7509,3.8514,0;4.4956,2.5568,0;4.5033,5.1593,0;-1.3001,.2469,0;1.3001,.2469,0;6.6917,5.3337,0;5.8278,5.8375,0;6.5117,6.0175,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.6794,5.8454,0;1.9969,6.0305,0;1.8119,5.348,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;1.7394,3.5001,0;1.2379,3.0016,0;2.3093,4.4805,0;3.1768,4.978,0;0,-1.5,0;
Duplicates	CHEMBL5186419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186419.sdf