CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192589 (2534991)

Formula C₁₉H₁₈N₂O₃

MW 322.36

InChIKey FMQQBIFNFAZRDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

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 3.02

logP 3.5144

PSA 53.35

MR 90.408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.1196

PM7_Total_Energy_ev -3833.73718

PM7_Electronic_Energy_ev -26203.74619

PM7_Dipole_Debye 5.97304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 365.97

PM7_COSMO_Volue_cubic_ang 387.62

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.71104667140488

OPENEYE_Name [4-[(4-imidazol-1-ylphenoxy)methyl]phenyl]methyl acetate

SMILES c1cc(ccc1COc2ccc(cc2)n3ccnc3)COC(=O)C

Canonical_SMILES CC(=O)OCc1ccc(cc1)COc1ccc(cc1)n1cncc1

InChI 1/C19H18N2O3/c1-15(22)23-12-16-2-4-17(5-3-16)13-24-19-8-6-18(7-9-19)21-11-10-20-14-21/h2-11,14H,12-13H2,1H3

InChI_3D 1S/C19H18N2O3/c1-15(22)23-12-16-2-4-17(5-3-16)13-24-19-8-6-18(7-9-19)21-11-10-20-14-21/h2-11,14H,12-13H2,1H3

AuxInfo 1/0/N:17,3,4,1,2,5,6,7,8,9,10,19,18,11,16,13,12,14,15,20,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;;s16;s12;s13;s9d11;s10s11s14;d16;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;/rC:3.0905,6.0544,0;2.2207,7.5557,0;3.9602,6.5584,0;3.0904,8.0596,0;1.3659,3.0414,0;-.3691,3.0388,0;1.3644,4.0466,0;-.3706,4.044,0;;-.3065,.9519,0;1.3131,.9519,0;2.2251,6.5556,0;3.9646,7.5635,0;.4992,2.5426,0;.4961,4.553,0;6.5619,8.0675,0;7.4272,8.5688,0;1.3598,6.0543,0;4.8299,8.0648,0;1.0014,0,0;.5007,1.5426,0;6.5634,7.0675,0;.4946,5.553,0;5.6951,8.5662,0;3.0905,5.5544,0;1.7869,7.8044,0;4.3929,6.3078,0;3.0882,8.5596,0;1.7989,2.7915,0;-.8014,2.7875,0;1.7977,4.296,0;-.8048,4.292,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;7.6778,8.1362,0;7.1765,9.0014,0;7.8598,8.8195,0;1.1092,6.4869,0;1.6105,5.6217,0;5.0805,7.6322,0;4.5792,8.4975,0;

Duplicates CHEMBL5192589

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192589.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192589.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192589.sdf

Formula	C₁₉H₁₈N₂O₃
MW	322.36
InChIKey	FMQQBIFNFAZRDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
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	3.02
logP	3.5144
PSA	53.35
MR	90.408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.1196
PM7_Total_Energy_ev	-3833.73718
PM7_Electronic_Energy_ev	-26203.74619
PM7_Dipole_Debye	5.97304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	365.97
PM7_COSMO_Volue_cubic_ang	387.62
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.71104667140488
OPENEYE_Name	[4-[(4-imidazol-1-ylphenoxy)methyl]phenyl]methyl acetate
SMILES	c1cc(ccc1COc2ccc(cc2)n3ccnc3)COC(=O)C
Canonical_SMILES	CC(=O)OCc1ccc(cc1)COc1ccc(cc1)n1cncc1
InChI	1/C19H18N2O3/c1-15(22)23-12-16-2-4-17(5-3-16)13-24-19-8-6-18(7-9-19)21-11-10-20-14-21/h2-11,14H,12-13H2,1H3
InChI_3D	1S/C19H18N2O3/c1-15(22)23-12-16-2-4-17(5-3-16)13-24-19-8-6-18(7-9-19)21-11-10-20-14-21/h2-11,14H,12-13H2,1H3
AuxInfo	1/0/N:17,3,4,1,2,5,6,7,8,9,10,19,18,11,16,13,12,14,15,20,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;;s1d2;s3d4;s5d6;s7d8;;s16;s12;s13;s9d11;s10s11s14;d16;s15s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;/rC:3.0905,6.0544,0;2.2207,7.5557,0;3.9602,6.5584,0;3.0904,8.0596,0;1.3659,3.0414,0;-.3691,3.0388,0;1.3644,4.0466,0;-.3706,4.044,0;;-.3065,.9519,0;1.3131,.9519,0;2.2251,6.5556,0;3.9646,7.5635,0;.4992,2.5426,0;.4961,4.553,0;6.5619,8.0675,0;7.4272,8.5688,0;1.3598,6.0543,0;4.8299,8.0648,0;1.0014,0,0;.5007,1.5426,0;6.5634,7.0675,0;.4946,5.553,0;5.6951,8.5662,0;3.0905,5.5544,0;1.7869,7.8044,0;4.3929,6.3078,0;3.0882,8.5596,0;1.7989,2.7915,0;-.8014,2.7875,0;1.7977,4.296,0;-.8048,4.292,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;7.6778,8.1362,0;7.1765,9.0014,0;7.8598,8.8195,0;1.1092,6.4869,0;1.6105,5.6217,0;5.0805,7.6322,0;4.5792,8.4975,0;
Duplicates	CHEMBL5192589
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192589.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192589.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192589.sdf