CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108031_t0 (8593)

Formula C₁₉H₁₆N₂O₄

MW 336.35

InChIKey LZEFZWQMDTZXAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 2.2162

PSA 79.2

MR 101.093

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.47935

PM7_Total_Energy_ev -4101.15862

PM7_Electronic_Energy_ev -29959.2659

PM7_Dipole_Debye 6.69903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 345.79

PM7_COSMO_Volue_cubic_ang 392.42

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 3.2681308724832214

OPENEYE_Name (4~{E})-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylene]-5-methyl-pyrazol-3-one

SMILES c1ccc(c(c1)C(=O)N2C(=O)C(=Cc3ccc(cc3)OC)C(=N2)C)O

Canonical_SMILES COc1ccc(cc1)/C=C/1C(=NN(C1=O)C(=O)c1ccccc1O)C

InChI 1/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,22H,1-2H3

InChI_3D 1S/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,22H,1-2H3/b16-11+

AuxInfo 1/0/N:18,19,1,2,3,6,4,5,7,8,16,14,9,11,10,13,12,17,15,20,21,24,23,22,25/E:(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s13;s13;s9w13;s10;s14;;d14;s15s17s20;d15;d17;s12;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s19;s19;s19;s24;/rC:1.9353,3.8867,0;2.885,4.1999,0;1.726,2.9088,0;1.1156,-2.5108,0;-.4704,-3.2144,0;3.633,3.5285,0;1.5232,-3.4297,0;-.0627,-4.1333,0;.1208,-2.4079,0;2.4741,2.2373,0;.9361,-4.2455,0;3.4314,2.5438,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.2577,1.2604,0;2.3361,-5.2655,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;4.1755,1.8758,0;1.3417,-5.1596,0;1.5632,4.2207,0;2.9875,4.6893,0;1.2505,2.7542,0;1.4094,-2.1063,0;-.9675,-3.1608,0;4.1078,3.6851,0;2.0206,-3.4811,0;-.3583,-4.5365,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.389,-4.7683,0;2.2831,-5.7627,0;2.8333,-5.3184,0;4.6508,2.031,0;

Duplicates CHEMBL108031_t0;CHEMBL433434_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t0.sdf

Formula	C₁₉H₁₆N₂O₄
MW	336.35
InChIKey	LZEFZWQMDTZXAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	2.2162
PSA	79.2
MR	101.093
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.47935
PM7_Total_Energy_ev	-4101.15862
PM7_Electronic_Energy_ev	-29959.2659
PM7_Dipole_Debye	6.69903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	345.79
PM7_COSMO_Volue_cubic_ang	392.42
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	3.2681308724832214
OPENEYE_Name	(4~{E})-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylene]-5-methyl-pyrazol-3-one
SMILES	c1ccc(c(c1)C(=O)N2C(=O)C(=Cc3ccc(cc3)OC)C(=N2)C)O
Canonical_SMILES	COc1ccc(cc1)/C=C/1C(=NN(C1=O)C(=O)c1ccccc1O)C
InChI	1/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,22H,1-2H3
InChI_3D	1S/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,22H,1-2H3/b16-11+
AuxInfo	1/0/N:18,19,1,2,3,6,4,5,7,8,16,14,9,11,10,13,12,17,15,20,21,24,23,22,25/E:(7,8)(9,10)/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s13;s13;s9w13;s10;s14;;d14;s15s17s20;d15;d17;s12;s11s19;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s19;s19;s19;s24;/rC:1.9353,3.8867,0;2.885,4.1999,0;1.726,2.9088,0;1.1156,-2.5108,0;-.4704,-3.2144,0;3.633,3.5285,0;1.5232,-3.4297,0;-.0627,-4.1333,0;.1208,-2.4079,0;2.4741,2.2373,0;.9361,-4.2455,0;3.4314,2.5438,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;2.2648,1.2595,0;-1.2577,1.2604,0;2.3361,-5.2655,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;4.1755,1.8758,0;1.3417,-5.1596,0;1.5632,4.2207,0;2.9875,4.6893,0;1.2505,2.7542,0;1.4094,-2.1063,0;-.9675,-3.1608,0;4.1078,3.6851,0;2.0206,-3.4811,0;-.3583,-4.5365,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.389,-4.7683,0;2.2831,-5.7627,0;2.8333,-5.3184,0;4.6508,2.031,0;
Duplicates	CHEMBL108031_t0;CHEMBL433434_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108031_t0.sdf