CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190642 (2532890)

Formula C₂₃H₁₉N₃O₃

MW 385.42

InChIKey VTROAQBXWNPBTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.5522

PSA 66.24

MR 109.495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.02985

PM7_Total_Energy_ev -4523.58111

PM7_Electronic_Energy_ev -38575.95692

PM7_Dipole_Debye 7.02244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 364.89

PM7_COSMO_Volue_cubic_ang 471.75

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.9828682910865165

OPENEYE_Name [4-(1-phenylpyrazol-4-yl)-3-pyridyl] 4-ethoxybenzoate

SMILES c1ccc(cc1)n2cc(cn2)c3ccncc3OC(=O)c4ccc(cc4)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)Oc1cnccc1c1cnn(c1)c1ccccc1

InChI 1/C23H19N3O3/c1-2-28-20-10-8-17(9-11-20)23(27)29-22-15-24-13-12-21(22)18-14-25-26(16-18)19-6-4-3-5-7-19/h3-16H,2H2,1H3

InChI_3D 1S/C23H19N3O3/c1-2-28-20-10-8-17(9-11-20)23(27)29-22-15-24-13-12-21(22)18-14-25-26(16-18)19-6-4-3-5-7-19/h3-16H,2H2,1H3

AuxInfo 1/0/N:22,23,1,2,3,6,7,4,5,8,9,10,11,12,13,14,17,16,18,19,15,20,21,24,25,26,27,29,28/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;;;s10;s12d14s15;s4d5;d6s7;s8d9;s13d15;s17;;s22;s11d13;d12;s14s18s25;d21;s20s21;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;/rC:-2.2707,-4.9779,0;-2.68,-4.0655,0;-1.2765,-5.0854,0;3.4605,-1.0063,0;4.3302,.495,0;-2.0891,-3.2523,0;-.6855,-4.2723,0;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,.4975,0;-.8675,1.5027,0;.8082,-1.5888,0;.8675,1.5027,0;-.8095,-1.5897,0;;0,-1,0;3.4648,-.0063,0;-1.0889,-3.3516,0;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;.5036,-2.5417,0;-.501,-2.5426,0;2.601,1.495,0;1.7328,-.0038,0;6.0697,-1.5152,0;-2.5646,-5.3824,0;-3.1773,-4.0139,0;-1.0738,-5.5425,0;3.0268,-1.255,0;4.3302,.995,0;-2.2938,-2.7961,0;-.1884,-4.326,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.2835,-1.4335,0;1.3012,1.7514,0;-1.285,-1.4353,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;

Duplicates CHEMBL5190642

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190642.sdf

Formula	C₂₃H₁₉N₃O₃
MW	385.42
InChIKey	VTROAQBXWNPBTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.5522
PSA	66.24
MR	109.495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.02985
PM7_Total_Energy_ev	-4523.58111
PM7_Electronic_Energy_ev	-38575.95692
PM7_Dipole_Debye	7.02244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	364.89
PM7_COSMO_Volue_cubic_ang	471.75
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.9828682910865165
OPENEYE_Name	[4-(1-phenylpyrazol-4-yl)-3-pyridyl] 4-ethoxybenzoate
SMILES	c1ccc(cc1)n2cc(cn2)c3ccncc3OC(=O)c4ccc(cc4)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)Oc1cnccc1c1cnn(c1)c1ccccc1
InChI	1/C23H19N3O3/c1-2-28-20-10-8-17(9-11-20)23(27)29-22-15-24-13-12-21(22)18-14-25-26(16-18)19-6-4-3-5-7-19/h3-16H,2H2,1H3
InChI_3D	1S/C23H19N3O3/c1-2-28-20-10-8-17(9-11-20)23(27)29-22-15-24-13-12-21(22)18-14-25-26(16-18)19-6-4-3-5-7-19/h3-16H,2H2,1H3
AuxInfo	1/0/N:22,23,1,2,3,6,7,4,5,8,9,10,11,12,13,14,17,16,18,19,15,20,21,24,25,26,27,29,28/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;;;s10;s12d14s15;s4d5;d6s7;s8d9;s13d15;s17;;s22;s11d13;d12;s14s18s25;d21;s20s21;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;/rC:-2.2707,-4.9779,0;-2.68,-4.0655,0;-1.2765,-5.0854,0;3.4605,-1.0063,0;4.3302,.495,0;-2.0891,-3.2523,0;-.6855,-4.2723,0;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,.4975,0;-.8675,1.5027,0;.8082,-1.5888,0;.8675,1.5027,0;-.8095,-1.5897,0;;0,-1,0;3.4648,-.0063,0;-1.0889,-3.3516,0;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;.5036,-2.5417,0;-.501,-2.5426,0;2.601,1.495,0;1.7328,-.0038,0;6.0697,-1.5152,0;-2.5646,-5.3824,0;-3.1773,-4.0139,0;-1.0738,-5.5425,0;3.0268,-1.255,0;4.3302,.995,0;-2.2938,-2.7961,0;-.1884,-4.326,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.2835,-1.4335,0;1.3012,1.7514,0;-1.285,-1.4353,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;
Duplicates	CHEMBL5190642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190642.sdf