CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199749 (2542744)

Formula C₂₁H₂₂N₂O₃

MW 350.42

InChIKey ZXVYSYJMAHUPPH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.4082

PSA 53.35

MR 100.244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.28421

PM7_Total_Energy_ev -4133.57718

PM7_Electronic_Energy_ev -29778.86383

PM7_Dipole_Debye 5.42606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 403.68

PM7_COSMO_Volue_cubic_ang 431.77

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 3.0569690734351895

OPENEYE_Name butyl 4-[(4-imidazol-1-ylphenoxy)methyl]benzoate

SMILES c1cc(ccc1C(=O)OCCCC)COc2ccc(cc2)n3ccnc3

Canonical_SMILES CCCCOC(=O)c1ccc(cc1)COc1ccc(cc1)n1cncc1

InChI 1/C21H22N2O3/c1-2-3-14-25-21(24)18-6-4-17(5-7-18)15-26-20-10-8-19(9-11-20)23-13-12-22-16-23/h4-13,16H,2-3,14-15H2,1H3

InChI_3D 1S/C21H22N2O3/c1-2-3-14-25-21(24)18-6-4-17(5-7-18)15-26-20-10-8-19(9-11-20)23-13-12-22-16-23/h4-13,16H,2-3,14-15H2,1H3

AuxInfo 1/0/N:17,19,20,3,4,1,2,5,6,7,8,9,10,21,18,11,13,12,14,15,16,22,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;s12;;s13;s17;s19;s20;s9d11;s10s11s14;d16;s15s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.1178,8.0567,0;-2.983,6.5529,0;-1.2465,7.5555,0;-2.1117,6.0516,0;-.3691,3.0388,0;1.3659,3.0414,0;-.3706,4.044,0;1.3644,4.0466,0;;-.3065,.9519,0;1.3131,.9519,0;-2.9816,7.5529,0;-1.239,6.5503,0;.4992,2.5426,0;.4961,4.553,0;-4.4985,8.4256,0;-5.3576,3.9242,0;-.3722,6.0517,0;-5.3592,4.9242,0;-5.3607,5.9242,0;-5.3622,6.9242,0;1.0014,0,0;.5007,1.5426,0;-4.5,9.4256,0;.4946,5.553,0;-5.3637,7.9242,0;-2.1193,8.5567,0;-3.416,6.3028,0;-.8146,7.8074,0;-2.1124,5.5516,0;-.8014,2.7875,0;1.7989,2.7915,0;-.8048,4.292,0;1.7977,4.296,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-5.8576,3.9235,0;-4.8576,3.925,0;-5.3569,3.4242,0;-.1229,6.4851,0;-.6216,5.6183,0;-4.8592,4.925,0;-5.8592,4.9235,0;-4.8607,5.925,0;-5.8607,5.9235,0;-4.8622,6.925,0;-5.8622,6.9235,0;

Duplicates CHEMBL5199749

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.sdf

Formula	C₂₁H₂₂N₂O₃
MW	350.42
InChIKey	ZXVYSYJMAHUPPH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.4082
PSA	53.35
MR	100.244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.28421
PM7_Total_Energy_ev	-4133.57718
PM7_Electronic_Energy_ev	-29778.86383
PM7_Dipole_Debye	5.42606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	403.68
PM7_COSMO_Volue_cubic_ang	431.77
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	3.0569690734351895
OPENEYE_Name	butyl 4-[(4-imidazol-1-ylphenoxy)methyl]benzoate
SMILES	c1cc(ccc1C(=O)OCCCC)COc2ccc(cc2)n3ccnc3
Canonical_SMILES	CCCCOC(=O)c1ccc(cc1)COc1ccc(cc1)n1cncc1
InChI	1/C21H22N2O3/c1-2-3-14-25-21(24)18-6-4-17(5-7-18)15-26-20-10-8-19(9-11-20)23-13-12-22-16-23/h4-13,16H,2-3,14-15H2,1H3
InChI_3D	1S/C21H22N2O3/c1-2-3-14-25-21(24)18-6-4-17(5-7-18)15-26-20-10-8-19(9-11-20)23-13-12-22-16-23/h4-13,16H,2-3,14-15H2,1H3
AuxInfo	1/0/N:17,19,20,3,4,1,2,5,6,7,8,9,10,21,18,11,13,12,14,15,16,22,23,24,26,25/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;s12;;s13;s17;s19;s20;s9d11;s10s11s14;d16;s15s18;s16s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-2.1178,8.0567,0;-2.983,6.5529,0;-1.2465,7.5555,0;-2.1117,6.0516,0;-.3691,3.0388,0;1.3659,3.0414,0;-.3706,4.044,0;1.3644,4.0466,0;;-.3065,.9519,0;1.3131,.9519,0;-2.9816,7.5529,0;-1.239,6.5503,0;.4992,2.5426,0;.4961,4.553,0;-4.4985,8.4256,0;-5.3576,3.9242,0;-.3722,6.0517,0;-5.3592,4.9242,0;-5.3607,5.9242,0;-5.3622,6.9242,0;1.0014,0,0;.5007,1.5426,0;-4.5,9.4256,0;.4946,5.553,0;-5.3637,7.9242,0;-2.1193,8.5567,0;-3.416,6.3028,0;-.8146,7.8074,0;-2.1124,5.5516,0;-.8014,2.7875,0;1.7989,2.7915,0;-.8048,4.292,0;1.7977,4.296,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-5.8576,3.9235,0;-4.8576,3.925,0;-5.3569,3.4242,0;-.1229,6.4851,0;-.6216,5.6183,0;-4.8592,4.925,0;-5.8592,4.9235,0;-4.8607,5.925,0;-5.8607,5.9235,0;-4.8622,6.925,0;-5.8622,6.9235,0;
Duplicates	CHEMBL5199749
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199749.sdf