CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194649 (107823)

Formula C₅H₅ClN₂

MW 128.56

InChIKey PRORLQAJNJMGAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.4384

PSA 25.78

MR 32.008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.58966

PM7_Total_Energy_ev -1319.90445

PM7_Electronic_Energy_ev -5457.97346

PM7_Dipole_Debye 5.21589

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.541

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 150.5

PM7_COSMO_Volue_cubic_ang 142

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 10.541

PM7_Energy_Gap_ev 9.314

PM7_Global_Hardness_ev 4.657

PM7_Global_Softness_ev 0.21473051320592657

PM7_Chemical_Potential_ev -5.884

PM7_Electronigativity_ev 5.884

PM7_Back_Donation_Energy_ev -1.16425

PM7_Electrophilicity_ev 3.717141507408203

OPENEYE_Name 3-chloro-6-methyl-pyridazine

SMILES c1cc(nnc1C)Cl

Canonical_SMILES Cc1ccc(nn1)Cl

InChI 1/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3

InChI_3D 1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3

AuxInfo 1/0/N:5,1,2,3,4,8,6,7/rA:13nCCCCCNNClHHHHH/rB:d1;s1;s2;s3;d3;d4s6;s4;s1;s2;s5;s5;s5;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;-.4327,-.2506,0;.8674,-.9976,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;

Duplicates ChEBI194649

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194649.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194649.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194649.sdf

Formula	C₅H₅ClN₂
MW	128.56
InChIKey	PRORLQAJNJMGAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.4384
PSA	25.78
MR	32.008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.58966
PM7_Total_Energy_ev	-1319.90445
PM7_Electronic_Energy_ev	-5457.97346
PM7_Dipole_Debye	5.21589
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.541
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	150.5
PM7_COSMO_Volue_cubic_ang	142
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	10.541
PM7_Energy_Gap_ev	9.314
PM7_Global_Hardness_ev	4.657
PM7_Global_Softness_ev	0.21473051320592657
PM7_Chemical_Potential_ev	-5.884
PM7_Electronigativity_ev	5.884
PM7_Back_Donation_Energy_ev	-1.16425
PM7_Electrophilicity_ev	3.717141507408203
OPENEYE_Name	3-chloro-6-methyl-pyridazine
SMILES	c1cc(nnc1C)Cl
Canonical_SMILES	Cc1ccc(nn1)Cl
InChI	1/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3
InChI_3D	1S/C5H5ClN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3
AuxInfo	1/0/N:5,1,2,3,4,8,6,7/rA:13nCCCCCNNClHHHHH/rB:d1;s1;s2;s3;d3;d4s6;s4;s1;s2;s5;s5;s5;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;2.6001,-.5012,0;-.4327,-.2506,0;.8674,-.9976,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;
Duplicates	ChEBI194649
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194649.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194649.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194649.sdf