CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195221 (2537909)

Formula C₂₃H₂₆N₂O₃

MW 378.47

InChIKey YEWOGQZQHAZWSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 7

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 1

XLogP3 0

XLogP 5.27

logP 5.1884

PSA 53.35

MR 109.858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.32068

PM7_Total_Energy_ev -4433.50064

PM7_Electronic_Energy_ev -33145.62596

PM7_Dipole_Debye 5.35945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 443.59

PM7_COSMO_Volue_cubic_ang 473.5

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 3.0534843634572764

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

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

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

InChI 1/C23H26N2O3/c1-2-3-4-5-16-27-23(26)20-8-6-19(7-9-20)17-28-22-12-10-21(11-13-22)25-15-14-24-18-25/h6-15,18H,2-5,16-17H2,1H3

InChI_3D 1S/C23H26N2O3/c1-2-3-4-5-16-27-23(26)20-8-6-19(7-9-20)17-28-22-12-10-21(11-13-22)25-15-14-24-18-25/h6-15,18H,2-5,16-17H2,1H3

AuxInfo 1/0/N:17,19,20,21,22,3,4,1,2,5,6,7,8,9,10,23,18,11,13,12,14,15,16,24,25,26,28,27/E:(6,7)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;s12;;s13;s17;s19;s20;s21;s22;s9d11;s10s11s14;d16;s15s18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/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;-3.8484,8.0516,0;-9.0507,12.0436,0;-.3722,6.0517,0;-8.1839,11.5449,0;-7.3171,11.0463,0;-6.4503,10.5476,0;-5.5835,10.0489,0;-4.7167,9.5502,0;1.0014,0,0;.5007,1.5426,0;-4.7137,7.5502,0;.4946,5.553,0;-3.8499,9.0516,0;-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;-8.8013,12.477,0;-9.3,11.6102,0;-9.484,12.2929,0;-.1229,6.4851,0;-.6216,5.6183,0;-8.4332,11.1115,0;-7.9345,11.9783,0;-7.5664,10.6129,0;-7.0677,11.4797,0;-6.6996,10.1142,0;-6.2009,10.981,0;-5.8328,9.6155,0;-5.3342,10.4823,0;-4.966,9.1168,0;-4.4674,9.9836,0;

Duplicates CHEMBL5195221

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195221.sdf

Formula	C₂₃H₂₆N₂O₃
MW	378.47
InChIKey	YEWOGQZQHAZWSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	7
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	1
XLogP3	0
XLogP	5.27
logP	5.1884
PSA	53.35
MR	109.858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.32068
PM7_Total_Energy_ev	-4433.50064
PM7_Electronic_Energy_ev	-33145.62596
PM7_Dipole_Debye	5.35945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	443.59
PM7_COSMO_Volue_cubic_ang	473.5
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	3.0534843634572764
OPENEYE_Name	hexyl 4-[(4-imidazol-1-ylphenoxy)methyl]benzoate
SMILES	c1cc(ccc1C(=O)OCCCCCC)COc2ccc(cc2)n3ccnc3
Canonical_SMILES	CCCCCCOC(=O)c1ccc(cc1)COc1ccc(cc1)n1cncc1
InChI	1/C23H26N2O3/c1-2-3-4-5-16-27-23(26)20-8-6-19(7-9-20)17-28-22-12-10-21(11-13-22)25-15-14-24-18-25/h6-15,18H,2-5,16-17H2,1H3
InChI_3D	1S/C23H26N2O3/c1-2-3-4-5-16-27-23(26)20-8-6-19(7-9-20)17-28-22-12-10-21(11-13-22)25-15-14-24-18-25/h6-15,18H,2-5,16-17H2,1H3
AuxInfo	1/0/N:17,19,20,21,22,3,4,1,2,5,6,7,8,9,10,23,18,11,13,12,14,15,16,24,25,26,28,27/E:(6,7)(8,9)(10,11)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;s12;;s13;s17;s19;s20;s21;s22;s9d11;s10s11s14;d16;s15s18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/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;-3.8484,8.0516,0;-9.0507,12.0436,0;-.3722,6.0517,0;-8.1839,11.5449,0;-7.3171,11.0463,0;-6.4503,10.5476,0;-5.5835,10.0489,0;-4.7167,9.5502,0;1.0014,0,0;.5007,1.5426,0;-4.7137,7.5502,0;.4946,5.553,0;-3.8499,9.0516,0;-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;-8.8013,12.477,0;-9.3,11.6102,0;-9.484,12.2929,0;-.1229,6.4851,0;-.6216,5.6183,0;-8.4332,11.1115,0;-7.9345,11.9783,0;-7.5664,10.6129,0;-7.0677,11.4797,0;-6.6996,10.1142,0;-6.2009,10.981,0;-5.8328,9.6155,0;-5.3342,10.4823,0;-4.966,9.1168,0;-4.4674,9.9836,0;
Duplicates	CHEMBL5195221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195221.sdf