CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108149_t0 (8712)

Formula C₁₃H₁₀N₂O₂

MW 226.23

InChIKey FKQUPFQMHRISAR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.193

PSA 66.24

MR 63.3948

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.97777

PM7_Total_Energy_ev -2691.48195

PM7_Electronic_Energy_ev -15814.61334

PM7_Dipole_Debye 7.34938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 257.24

PM7_COSMO_Volue_cubic_ang 267.66

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.466

PM7_Electronigativity_ev 5.466

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 3.583252098824658

OPENEYE_Name 5-(3-hydroxyprop-1-ynyl)-6-phenyl-pyridazin-3-ol

SMILES C(#CCO)c1cc(nnc1c2ccccc2)O

Canonical_SMILES OCC#Cc1cc(O)nnc1c1ccccc1

InChI 1/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)/f/h17H

InChI_3D 1S/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)

AuxInfo 1/1/N:3,4,5,2,6,7,1,13,8,10,9,12,11,15,14,17,16/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s9s10;s8;s2;d11;d12s14;s12;s13;s3;s4;s5;s6;s7;s8;s13;s13;s16;s17;/rC:.8674,-1.4976,0;.8674,-2.4976,0;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;.8674,-3.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-4.4976,0;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;1.3674,-3.4976,0;.3674,-3.4976,0;-1.2998,1.2513,0;1.3004,-4.7476,0;

Duplicates CHEMBL108149_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t0.sdf

Formula	C₁₃H₁₀N₂O₂
MW	226.23
InChIKey	FKQUPFQMHRISAR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.193
PSA	66.24
MR	63.3948
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.97777
PM7_Total_Energy_ev	-2691.48195
PM7_Electronic_Energy_ev	-15814.61334
PM7_Dipole_Debye	7.34938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	257.24
PM7_COSMO_Volue_cubic_ang	267.66
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.466
PM7_Electronigativity_ev	5.466
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	3.583252098824658
OPENEYE_Name	5-(3-hydroxyprop-1-ynyl)-6-phenyl-pyridazin-3-ol
SMILES	C(#CCO)c1cc(nnc1c2ccccc2)O
Canonical_SMILES	OCC#Cc1cc(O)nnc1c1ccccc1
InChI	1/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)/f/h17H
InChI_3D	1S/C13H10N2O2/c16-8-4-7-11-9-12(17)14-15-13(11)10-5-2-1-3-6-10/h1-3,5-6,9,16H,8H2,(H,14,17)
AuxInfo	1/1/N:3,4,5,2,6,7,1,13,8,10,9,12,11,15,14,17,16/E:(2,3)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCCCNNOOHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d8;d6s7;s9s10;s8;s2;d11;d12s14;s12;s13;s3;s4;s5;s6;s7;s8;s13;s13;s16;s17;/rC:.8674,-1.4976,0;.8674,-2.4976,0;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;.8674,-3.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-4.4976,0;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;1.3674,-3.4976,0;.3674,-3.4976,0;-1.2998,1.2513,0;1.3004,-4.7476,0;
Duplicates	CHEMBL108149_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108149_t0.sdf