CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38885_t1 (12535)

Formula C₁₀H₈N₂O₂

MW 188.19

InChIKey KJEBAQNNTMWJJI-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

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 0.98

logP 0.5258

PSA 54.86

MR 52.6597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.39033

PM7_Total_Energy_ev -2297.4329

PM7_Electronic_Energy_ev -12543.03856

PM7_Dipole_Debye 2.20424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 207.7

PM7_COSMO_Volue_cubic_ang 212.66

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 3.379404342273308

OPENEYE_Name 2-phenyl-1~{H}-pyridazine-3,6-dione

SMILES c1ccc(cc1)n2c(=O)ccc(=O)[nH]2

Canonical_SMILES O=c1ccc(=O)n([nH]1)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/h11H

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;s9;s6s10s11;d10;d9;s1;s2;s3;s4;s5;s7;s8;s11;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.6023,1.5026,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;-.8675,1.5026,0;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates ChEBI38885_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t1.sdf

Formula	C₁₀H₈N₂O₂
MW	188.19
InChIKey	KJEBAQNNTMWJJI-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
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	0.98
logP	0.5258
PSA	54.86
MR	52.6597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.39033
PM7_Total_Energy_ev	-2297.4329
PM7_Electronic_Energy_ev	-12543.03856
PM7_Dipole_Debye	2.20424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	207.7
PM7_COSMO_Volue_cubic_ang	212.66
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	3.379404342273308
OPENEYE_Name	2-phenyl-1~{H}-pyridazine-3,6-dione
SMILES	c1ccc(cc1)n2c(=O)ccc(=O)[nH]2
Canonical_SMILES	O=c1ccc(=O)n([nH]1)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/h11H
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;s9;s6s10s11;d10;d9;s1;s2;s3;s4;s5;s7;s8;s11;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.6023,1.5026,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;-.8675,1.5026,0;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	ChEBI38885_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38885_t1.sdf