CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111757_t1 (12835)

Formula C₁₇H₁₄N₂O

MW 262.31

InChIKey QNCJRMLPFCTQHE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.4123

PSA 45.75

MR 80.6957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.10894

PM7_Total_Energy_ev -2943.65737

PM7_Electronic_Energy_ev -20604.61778

PM7_Dipole_Debye 4.97389

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 284.14

PM7_COSMO_Volue_cubic_ang 325.19

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -5.181

PM7_Electronigativity_ev 5.181

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 2.9998615333035317

OPENEYE_Name 3-phenyl-4-(p-tolyl)-1~{H}-pyridazin-6-one

SMILES c1ccc(cc1)c2c(cc(=O)[nH]n2)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)c1cc(=O)[nH]nc1c1ccccc1

InChI 1/C17H14N2O/c1-12-7-9-13(10-8-12)15-11-16(20)18-19-17(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H14N2O/c1-12-7-9-13(10-8-12)15-11-16(20)18-19-17(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,20)

AuxInfo 1/1/N:17,1,2,3,4,5,8,9,6,7,10,14,11,12,13,16,15,19,18,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;d10s11;s8d9;s12s13;s10;s14;d15;s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s19;/rC:4.3398,-1.5088,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;1.7349,-2.7451,0;-.0001,-2.7451,0;1.7349,-3.7503,0;-.0001,-3.7503,0;;.8674,-2.2476,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,-4.258,0;1.7348,0,0;0,1.0051,0;.8674,-5.258,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;4.7725,-1.7594,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;2.1675,-2.4945,0;-.4328,-2.4945,0;2.1686,-3.999,0;-.4338,-3.999,0;-.4327,-.2506,0;1.3674,-5.258,0;.3674,-5.258,0;.8674,-5.758,0;.8674,2.0126,0;

Duplicates CHEMBL111757_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111757_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111757_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111757_t1.sdf

Formula	C₁₇H₁₄N₂O
MW	262.31
InChIKey	QNCJRMLPFCTQHE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.4123
PSA	45.75
MR	80.6957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.10894
PM7_Total_Energy_ev	-2943.65737
PM7_Electronic_Energy_ev	-20604.61778
PM7_Dipole_Debye	4.97389
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	284.14
PM7_COSMO_Volue_cubic_ang	325.19
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-5.181
PM7_Electronigativity_ev	5.181
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	2.9998615333035317
OPENEYE_Name	3-phenyl-4-(p-tolyl)-1~{H}-pyridazin-6-one
SMILES	c1ccc(cc1)c2c(cc(=O)[nH]n2)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(=O)[nH]nc1c1ccccc1
InChI	1/C17H14N2O/c1-12-7-9-13(10-8-12)15-11-16(20)18-19-17(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H14N2O/c1-12-7-9-13(10-8-12)15-11-16(20)18-19-17(15)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,20)
AuxInfo	1/1/N:17,1,2,3,4,5,8,9,6,7,10,14,11,12,13,16,15,19,18,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;s6d7;d4s5;d10s11;s8d9;s12s13;s10;s14;d15;s16s18;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s19;/rC:4.3398,-1.5088,0;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;1.7349,-2.7451,0;-.0001,-2.7451,0;1.7349,-3.7503,0;-.0001,-3.7503,0;;.8674,-2.2476,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,-4.258,0;1.7348,0,0;0,1.0051,0;.8674,-5.258,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;4.7725,-1.7594,0;3.4745,-2.5101,0;4.7778,-.26,0;2.1721,-1.757,0;3.4764,.495,0;2.1675,-2.4945,0;-.4328,-2.4945,0;2.1686,-3.999,0;-.4338,-3.999,0;-.4327,-.2506,0;1.3674,-5.258,0;.3674,-5.258,0;.8674,-5.758,0;.8674,2.0126,0;
Duplicates	CHEMBL111757_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111757_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111757_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111757_t1.sdf