CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109077_t0 (9730)

Formula C₁₈H₁₄N₂O₄

MW 322.32

InChIKey MZQWCAPKLLGVAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 1.9132

PSA 90.2

MR 96.6235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.6883

PM7_Total_Energy_ev -3951.65011

PM7_Electronic_Energy_ev -28080.16089

PM7_Dipole_Debye 5.34774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 326.19

PM7_COSMO_Volue_cubic_ang 370.67

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.3683358141496926

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

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

Canonical_SMILES Oc1ccc(cc1)/C=C/1C(=NN(C1=O)C(=O)c1ccccc1O)C

InChI 1/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,21-22H,1H3

InChI_3D 1S/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,21-22H,1H3/b15-10+

AuxInfo 1/0/N:18,1,2,3,6,4,5,7,8,16,14,9,11,10,13,12,17,15,19,20,23,24,22,21/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s13;s13;s9w13;s10;s14;d14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s23;s24;/rC:1.9353,3.8867,0;2.885,4.1999,0;1.726,2.9088,0;-.4704,-3.2144,0;1.1156,-2.5108,0;3.633,3.5285,0;-.0627,-4.1333,0;1.5232,-3.4297,0;.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;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;1.3417,-5.1596,0;4.1755,1.8758,0;1.5632,4.2207,0;2.9875,4.6893,0;1.2505,2.7542,0;-.9675,-3.1608,0;1.4094,-2.1063,0;4.1078,3.6851,0;-.3583,-4.5365,0;2.0206,-3.4811,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.0473,-5.5637,0;4.6508,2.031,0;

Duplicates CHEMBL109077_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t0.sdf

Formula	C₁₈H₁₄N₂O₄
MW	322.32
InChIKey	MZQWCAPKLLGVAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	1.9132
PSA	90.2
MR	96.6235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.6883
PM7_Total_Energy_ev	-3951.65011
PM7_Electronic_Energy_ev	-28080.16089
PM7_Dipole_Debye	5.34774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	326.19
PM7_COSMO_Volue_cubic_ang	370.67
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.3683358141496926
OPENEYE_Name	(4~{E})-2-(2-hydroxybenzoyl)-4-[(4-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one
SMILES	c1ccc(c(c1)C(=O)N2C(=O)C(=Cc3ccc(cc3)O)C(=N2)C)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/1C(=NN(C1=O)C(=O)c1ccccc1O)C
InChI	1/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,21-22H,1H3
InChI_3D	1S/C18H14N2O4/c1-11-15(10-12-6-8-13(21)9-7-12)18(24)20(19-11)17(23)14-4-2-3-5-16(14)22/h2-10,21-22H,1H3/b15-10+
AuxInfo	1/0/N:18,1,2,3,6,4,5,7,8,16,14,9,11,10,13,12,17,15,19,20,23,24,22,21/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;;s13;s13;s9w13;s10;s14;d14;s15s17s19;d15;d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;s18;s18;s23;s24;/rC:1.9353,3.8867,0;2.885,4.1999,0;1.726,2.9088,0;-.4704,-3.2144,0;1.1156,-2.5108,0;3.633,3.5285,0;-.0627,-4.1333,0;1.5232,-3.4297,0;.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;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;3.007,.5893,0;1.3417,-5.1596,0;4.1755,1.8758,0;1.5632,4.2207,0;2.9875,4.6893,0;1.2505,2.7542,0;-.9675,-3.1608,0;1.4094,-2.1063,0;4.1078,3.6851,0;-.3583,-4.5365,0;2.0206,-3.4811,0;-1.086,-.7553,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.0473,-5.5637,0;4.6508,2.031,0;
Duplicates	CHEMBL109077_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109077_t0.sdf