CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194728 (107904)

Formula C₅H₄Cl₂N₂O

MW 179.01

InChIKey ACKBTCUMGAHRIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.0871

PSA 34.89

MR 39.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.79724

PM7_Total_Energy_ev -1868.56076

PM7_Electronic_Energy_ev -8283.80119

PM7_Dipole_Debye 3.01804

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 175.87

PM7_COSMO_Volue_cubic_ang 176.87

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -5.642

PM7_Electronigativity_ev 5.642

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 3.7617778303001654

OPENEYE_Name 4,5-dichloro-2-methyl-pyridazin-3-one

SMILES c1c(c(c(=O)n(n1)C)Cl)Cl

Canonical_SMILES Cn1ncc(c(c1=O)Cl)Cl

InChI 1/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3

InChI_3D 1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3

AuxInfo 1/0/N:5,1,2,3,4,9,10,6,7,8/rA:14nCCCCCNNOClClHHHH/rB:s1;d2;s3;;d1;s4s5s6;d4;s2;s3;s1;s5;s5;s5;/rC:.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;0,-1,0;-1.7327,-.0036,0;1.3001,.247,0;-.5,3.0102,0;.5,3.0102,0;0,3.5102,0;

Duplicates ChEBI194728

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194728.sdf

Formula	C₅H₄Cl₂N₂O
MW	179.01
InChIKey	ACKBTCUMGAHRIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.0871
PSA	34.89
MR	39.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.79724
PM7_Total_Energy_ev	-1868.56076
PM7_Electronic_Energy_ev	-8283.80119
PM7_Dipole_Debye	3.01804
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	175.87
PM7_COSMO_Volue_cubic_ang	176.87
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-5.642
PM7_Electronigativity_ev	5.642
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	3.7617778303001654
OPENEYE_Name	4,5-dichloro-2-methyl-pyridazin-3-one
SMILES	c1c(c(c(=O)n(n1)C)Cl)Cl
Canonical_SMILES	Cn1ncc(c(c1=O)Cl)Cl
InChI	1/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
InChI_3D	1S/C5H4Cl2N2O/c1-9-5(10)4(7)3(6)2-8-9/h2H,1H3
AuxInfo	1/0/N:5,1,2,3,4,9,10,6,7,8/rA:14nCCCCCNNOClClHHHH/rB:s1;d2;s3;;d1;s4s5s6;d4;s2;s3;s1;s5;s5;s5;/rC:.8674,.4976,0;;-.8674,.4976,0;-.8674,1.5027,0;0,3.0102,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;0,-1,0;-1.7327,-.0036,0;1.3001,.247,0;-.5,3.0102,0;.5,3.0102,0;0,3.5102,0;
Duplicates	ChEBI194728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194728.sdf