CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193343 (2535830)

Formula C₁₈H₁₆N₂O₃

MW 308.34

InChIKey IHOULLNUKSSCHF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.7419

PSA 75.21

MR 88.2617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.1917

PM7_Total_Energy_ev -3683.89433

PM7_Electronic_Energy_ev -26127.69865

PM7_Dipole_Debye 5.18532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 327.04

PM7_COSMO_Volue_cubic_ang 361.63

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.765392014682874

OPENEYE_Name 5-[(2-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1~{H}-pyridazin-6-one

SMILES c1ccc(c(c1)Cc2cc(n[nH]c2=O)c3ccc(cc3)OC)O

Canonical_SMILES COc1ccc(cc1)c1n[nH]c(=O)c(c1)Cc1ccccc1O

InChI 1/C18H16N2O3/c1-23-15-8-6-12(7-9-15)16-11-14(18(22)20-19-16)10-13-4-2-3-5-17(13)21/h2-9,11,21H,10H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H16N2O3/c1-23-15-8-6-12(7-9-15)16-11-14(18(22)20-19-16)10-13-4-2-3-5-17(13)21/h2-9,11,21H,10H2,1H3,(H,20,22)

AuxInfo 1/1/N:17,1,2,5,6,3,4,7,8,18,13,9,10,15,11,14,12,16,19,20,22,21,23/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;s7d8;d6s10;;s9s13;d13;s15;;s10s15;d14;s16s19;d16;s12;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s20;s22;/rC:-3.459,-2.0112,0;-4.3287,-1.5175,0;1.7284,-1.0036,0;2.598,.4977,0;-2.5937,-1.51,0;-4.333,-.5123,0;2.5983,-1.5074,0;3.4679,-.0061,0;1.7327,-.0036,0;-2.5981,-.5048,0;3.4724,-1.0112,0;-3.4678,-.0009,0;;.8674,.4976,0;-.8674,.4976,0;-.8674,1.5027,0;4.3363,-2.5124,0;-1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;-3.4721,.9991,0;4.3377,-1.5124,0;-3.4569,-2.5112,0;-4.7603,-1.77,0;1.2947,-1.2524,0;2.598,.9977,0;-2.16,-1.7587,0;-4.7679,-.2655,0;2.5961,-2.0074,0;3.9005,.2446,0;0,-.5,0;3.8363,-2.5117,0;4.8363,-2.5131,0;4.3357,-3.0124,0;-1.9833,.4291,0;-1.4821,-.4363,0;0,2.5102,0;-3.9062,1.2473,0;

Duplicates CHEMBL5193343

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193343.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193343.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193343.sdf

Formula	C₁₈H₁₆N₂O₃
MW	308.34
InChIKey	IHOULLNUKSSCHF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.7419
PSA	75.21
MR	88.2617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.1917
PM7_Total_Energy_ev	-3683.89433
PM7_Electronic_Energy_ev	-26127.69865
PM7_Dipole_Debye	5.18532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	327.04
PM7_COSMO_Volue_cubic_ang	361.63
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.765392014682874
OPENEYE_Name	5-[(2-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-1~{H}-pyridazin-6-one
SMILES	c1ccc(c(c1)Cc2cc(n[nH]c2=O)c3ccc(cc3)OC)O
Canonical_SMILES	COc1ccc(cc1)c1n[nH]c(=O)c(c1)Cc1ccccc1O
InChI	1/C18H16N2O3/c1-23-15-8-6-12(7-9-15)16-11-14(18(22)20-19-16)10-13-4-2-3-5-17(13)21/h2-9,11,21H,10H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H16N2O3/c1-23-15-8-6-12(7-9-15)16-11-14(18(22)20-19-16)10-13-4-2-3-5-17(13)21/h2-9,11,21H,10H2,1H3,(H,20,22)
AuxInfo	1/1/N:17,1,2,5,6,3,4,7,8,18,13,9,10,15,11,14,12,16,19,20,22,21,23/E:(6,7)(8,9)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;s7d8;d6s10;;s9s13;d13;s15;;s10s15;d14;s16s19;d16;s12;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s20;s22;/rC:-3.459,-2.0112,0;-4.3287,-1.5175,0;1.7284,-1.0036,0;2.598,.4977,0;-2.5937,-1.51,0;-4.333,-.5123,0;2.5983,-1.5074,0;3.4679,-.0061,0;1.7327,-.0036,0;-2.5981,-.5048,0;3.4724,-1.0112,0;-3.4678,-.0009,0;;.8674,.4976,0;-.8674,.4976,0;-.8674,1.5027,0;4.3363,-2.5124,0;-1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;-3.4721,.9991,0;4.3377,-1.5124,0;-3.4569,-2.5112,0;-4.7603,-1.77,0;1.2947,-1.2524,0;2.598,.9977,0;-2.16,-1.7587,0;-4.7679,-.2655,0;2.5961,-2.0074,0;3.9005,.2446,0;0,-.5,0;3.8363,-2.5117,0;4.8363,-2.5131,0;4.3357,-3.0124,0;-1.9833,.4291,0;-1.4821,-.4363,0;0,2.5102,0;-3.9062,1.2473,0;
Duplicates	CHEMBL5193343
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193343.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193343.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193343.sdf