CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198811 (2541747)

Formula C₂₅H₂₂N₂O₃

MW 398.46

InChIKey BNGZRQYVJCTZGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

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 4.67

logP 4.8508

PSA 53.35

MR 115.117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.37702

PM7_Total_Energy_ev -4624.27972

PM7_Electronic_Energy_ev -35717.25607

PM7_Dipole_Debye 5.04987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 439.31

PM7_COSMO_Volue_cubic_ang 484.89

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 3.048780019685039

OPENEYE_Name 2-phenylethyl 4-[(4-imidazol-1-ylphenoxy)methyl]benzoate

SMILES c1ccc(cc1)CCOC(=O)c2ccc(cc2)COc3ccc(cc3)n4ccnc4

Canonical_SMILES O=C(c1ccc(cc1)COc1ccc(cc1)n1cncc1)OCCc1ccccc1

InChI 1/C25H22N2O3/c28-25(29-17-14-20-4-2-1-3-5-20)22-8-6-21(7-9-22)18-30-24-12-10-23(11-13-24)27-16-15-26-19-27/h1-13,15-16,19H,14,17-18H2

InChI_3D 1S/C25H22N2O3/c28-25(29-17-14-20-4-2-1-3-5-20)22-8-6-21(7-9-22)18-30-24-12-10-23(11-13-24)27-16-15-26-19-27/h1-13,15-16,19H,14,17-18H2

AuxInfo 1/0/N:1,2,3,6,7,8,9,4,5,10,11,12,13,23,14,15,25,24,16,18,19,17,20,21,22,26,27,28,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;;d14;;s4d5;d6s7;s8d9;s10d11;s12d13;s17;s18;s19;s23;s14d16;s15s16s20;d22;s21s24;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;/rC:-9.0566,10.0488,0;-8.1928,10.5526,0;-9.058,9.0488,0;-2.1178,8.0567,0;-2.983,6.5529,0;-7.3215,10.0514,0;-8.1867,8.5475,0;-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;-7.314,9.0463,0;-1.239,6.5503,0;.4992,2.5426,0;.4961,4.553,0;-3.8484,8.0516,0;-6.4472,8.5476,0;-.3722,6.0517,0;-5.5804,8.0489,0;1.0014,0,0;.5007,1.5426,0;-3.8499,9.0516,0;.4946,5.553,0;-4.7137,7.5502,0;-9.49,10.2981,0;-8.1943,11.0526,0;-9.491,8.7987,0;-2.1193,8.5567,0;-3.416,6.3028,0;-6.8896,10.3033,0;-8.1874,8.0475,0;-.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;-6.1979,8.981,0;-6.6966,8.1142,0;-.1229,6.4851,0;-.6216,5.6183,0;-5.3311,8.4823,0;-5.8298,7.6155,0;

Duplicates CHEMBL5198811

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198811.sdf

Formula	C₂₅H₂₂N₂O₃
MW	398.46
InChIKey	BNGZRQYVJCTZGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
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	4.67
logP	4.8508
PSA	53.35
MR	115.117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.37702
PM7_Total_Energy_ev	-4624.27972
PM7_Electronic_Energy_ev	-35717.25607
PM7_Dipole_Debye	5.04987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	439.31
PM7_COSMO_Volue_cubic_ang	484.89
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	3.048780019685039
OPENEYE_Name	2-phenylethyl 4-[(4-imidazol-1-ylphenoxy)methyl]benzoate
SMILES	c1ccc(cc1)CCOC(=O)c2ccc(cc2)COc3ccc(cc3)n4ccnc4
Canonical_SMILES	O=C(c1ccc(cc1)COc1ccc(cc1)n1cncc1)OCCc1ccccc1
InChI	1/C25H22N2O3/c28-25(29-17-14-20-4-2-1-3-5-20)22-8-6-21(7-9-22)18-30-24-12-10-23(11-13-24)27-16-15-26-19-27/h1-13,15-16,19H,14,17-18H2
InChI_3D	1S/C25H22N2O3/c28-25(29-17-14-20-4-2-1-3-5-20)22-8-6-21(7-9-22)18-30-24-12-10-23(11-13-24)27-16-15-26-19-27/h1-13,15-16,19H,14,17-18H2
AuxInfo	1/0/N:1,2,3,6,7,8,9,4,5,10,11,12,13,23,14,15,25,24,16,18,19,17,20,21,22,26,27,28,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;;d14;;s4d5;d6s7;s8d9;s10d11;s12d13;s17;s18;s19;s23;s14d16;s15s16s20;d22;s21s24;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s24;s24;s25;s25;/rC:-9.0566,10.0488,0;-8.1928,10.5526,0;-9.058,9.0488,0;-2.1178,8.0567,0;-2.983,6.5529,0;-7.3215,10.0514,0;-8.1867,8.5475,0;-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;-7.314,9.0463,0;-1.239,6.5503,0;.4992,2.5426,0;.4961,4.553,0;-3.8484,8.0516,0;-6.4472,8.5476,0;-.3722,6.0517,0;-5.5804,8.0489,0;1.0014,0,0;.5007,1.5426,0;-3.8499,9.0516,0;.4946,5.553,0;-4.7137,7.5502,0;-9.49,10.2981,0;-8.1943,11.0526,0;-9.491,8.7987,0;-2.1193,8.5567,0;-3.416,6.3028,0;-6.8896,10.3033,0;-8.1874,8.0475,0;-.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;-6.1979,8.981,0;-6.6966,8.1142,0;-.1229,6.4851,0;-.6216,5.6183,0;-5.3311,8.4823,0;-5.8298,7.6155,0;
Duplicates	CHEMBL5198811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198811.sdf