CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109457_t1 (10156)

Formula C₁₇H₁₈N₂O₃

MW 298.34

InChIKey PBXSKGLMQXVKEH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 2.1875

PSA 64.21

MR 84.4337

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.31849

PM7_Total_Energy_ev -3586.47158

PM7_Electronic_Energy_ev -25612.29379

PM7_Dipole_Debye 5.81223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 327.94

PM7_COSMO_Volue_cubic_ang 372.48

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -5.304

PM7_Electronigativity_ev 5.304

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 3.3089174311926604

OPENEYE_Name 4-(3,3-diethoxyprop-1-ynyl)-3-phenyl-1~{H}-pyridazin-6-one

SMILES C(#CC(OCC)OCC)c1cc(=O)[nH]nc1c2ccccc2

Canonical_SMILES CCOC(C#Cc1cc(=O)[nH]nc1c1ccccc1)OCC

InChI 1/C17H18N2O3/c1-3-21-16(22-4-2)11-10-14-12-15(20)18-19-17(14)13-8-6-5-7-9-13/h5-9,12,16H,3-4H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H18N2O3/c1-3-21-16(22-4-2)11-10-14-12-15(20)18-19-17(14)13-8-6-5-7-9-13/h5-9,12,16H,3-4H2,1-2H3,(H,18,20)

AuxInfo 1/1/N:13,14,15,16,3,4,5,6,7,1,2,8,10,9,12,17,11,19,18,20,21,22/E:(1,2)(3,4)(6,7)(8,9)(21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s9s10;s8;;;s13;s14;s2;d11;s12s18;d12;s15s17;s16s17;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:.8674,-2.2476,0;.8674,-3.2476,0;4.3398,-1.5088,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;;.8674,-.4976,0;2.6001,-.5012,0;1.7348,0,0;0,1.0051,0;2.8674,-5.2476,0;-2.1326,-4.2476,0;2.8674,-4.2476,0;-1.1326,-4.2476,0;.8674,-4.2476,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;1.8674,-4.2476,0;-.1326,-4.2476,0;4.7725,-1.7594,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;-.4327,-.2506,0;3.3674,-5.2476,0;2.3674,-5.2476,0;2.8674,-5.7476,0;-2.1326,-4.7476,0;-2.1326,-3.7476,0;-2.6326,-4.2476,0;2.8674,-3.7476,0;3.3674,-4.2476,0;-1.1326,-3.7476,0;-1.1326,-4.7476,0;.8674,-4.7476,0;.8674,2.0126,0;

Duplicates CHEMBL109457_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109457_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109457_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109457_t1.sdf

Formula	C₁₇H₁₈N₂O₃
MW	298.34
InChIKey	PBXSKGLMQXVKEH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	2.1875
PSA	64.21
MR	84.4337
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.31849
PM7_Total_Energy_ev	-3586.47158
PM7_Electronic_Energy_ev	-25612.29379
PM7_Dipole_Debye	5.81223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	327.94
PM7_COSMO_Volue_cubic_ang	372.48
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-5.304
PM7_Electronigativity_ev	5.304
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	3.3089174311926604
OPENEYE_Name	4-(3,3-diethoxyprop-1-ynyl)-3-phenyl-1~{H}-pyridazin-6-one
SMILES	C(#CC(OCC)OCC)c1cc(=O)[nH]nc1c2ccccc2
Canonical_SMILES	CCOC(C#Cc1cc(=O)[nH]nc1c1ccccc1)OCC
InChI	1/C17H18N2O3/c1-3-21-16(22-4-2)11-10-14-12-15(20)18-19-17(14)13-8-6-5-7-9-13/h5-9,12,16H,3-4H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H18N2O3/c1-3-21-16(22-4-2)11-10-14-12-15(20)18-19-17(14)13-8-6-5-7-9-13/h5-9,12,16H,3-4H2,1-2H3,(H,18,20)
AuxInfo	1/1/N:13,14,15,16,3,4,5,6,7,1,2,8,10,9,12,17,11,19,18,20,21,22/E:(1,2)(3,4)(6,7)(8,9)(21,22)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s9s10;s8;;;s13;s14;s2;d11;s12s18;d12;s15s17;s16s17;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s19;/rC:.8674,-2.2476,0;.8674,-3.2476,0;4.3398,-1.5088,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;;.8674,-.4976,0;2.6001,-.5012,0;1.7348,0,0;0,1.0051,0;2.8674,-5.2476,0;-2.1326,-4.2476,0;2.8674,-4.2476,0;-1.1326,-4.2476,0;.8674,-4.2476,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;1.8674,-4.2476,0;-.1326,-4.2476,0;4.7725,-1.7594,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;-.4327,-.2506,0;3.3674,-5.2476,0;2.3674,-5.2476,0;2.8674,-5.7476,0;-2.1326,-4.7476,0;-2.1326,-3.7476,0;-2.6326,-4.2476,0;2.8674,-3.7476,0;3.3674,-4.2476,0;-1.1326,-3.7476,0;-1.1326,-4.7476,0;.8674,-4.7476,0;.8674,2.0126,0;
Duplicates	CHEMBL109457_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109457_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109457_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109457_t1.sdf