CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38885_t0 (12534)

Formula C₁₀H₈N₂O₂

MW 188.19

InChIKey KJEBAQNNTMWJJI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 0.9381

PSA 55.12

MR 51.857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.53306

PM7_Total_Energy_ev -2297.55607

PM7_Electronic_Energy_ev -12528.72256

PM7_Dipole_Debye 2.47382

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 207.22

PM7_COSMO_Volue_cubic_ang 212.18

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.2957487759309365

OPENEYE_Name 6-hydroxy-2-phenyl-pyridazin-3-one

SMILES c1ccc(cc1)n2c(=O)ccc(n2)O

Canonical_SMILES Oc1ccc(=O)n(n1)c1ccccc1

InChI 1/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)/f/h13H

InChI_3D 1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,14,13/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;d9;s6s10s11;d10;s9;s1;s2;s3;s4;s5;s7;s8;s14;/rC:0,5.0206,0;.8675,4.5231,0;-.8675,4.5231,0;.8675,3.5179,0;-.8675,3.5179,0;0,3.0102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.7327,-.0036,0;0,5.5206,0;1.3002,4.7737,0;-1.3001,4.7737,0;1.3012,3.2692,0;-1.3012,3.2692,0;0,-.5,0;-1.3001,.247,0;2.1661,.2458,0;

Duplicates ChEBI38885_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t0.sdf

Formula	C₁₀H₈N₂O₂
MW	188.19
InChIKey	KJEBAQNNTMWJJI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	0.9381
PSA	55.12
MR	51.857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.53306
PM7_Total_Energy_ev	-2297.55607
PM7_Electronic_Energy_ev	-12528.72256
PM7_Dipole_Debye	2.47382
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	207.22
PM7_COSMO_Volue_cubic_ang	212.18
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.2957487759309365
OPENEYE_Name	6-hydroxy-2-phenyl-pyridazin-3-one
SMILES	c1ccc(cc1)n2c(=O)ccc(n2)O
Canonical_SMILES	Oc1ccc(=O)n(n1)c1ccccc1
InChI	1/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)/f/h13H
InChI_3D	1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12,14,13/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;d9;s6s10s11;d10;s9;s1;s2;s3;s4;s5;s7;s8;s14;/rC:0,5.0206,0;.8675,4.5231,0;-.8675,4.5231,0;.8675,3.5179,0;-.8675,3.5179,0;0,3.0102,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;1.7327,-.0036,0;0,5.5206,0;1.3002,4.7737,0;-1.3001,4.7737,0;1.3012,3.2692,0;-1.3012,3.2692,0;0,-.5,0;-1.3001,.247,0;2.1661,.2458,0;
Duplicates	ChEBI38885_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t0.sdf