CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30954 (9007)

Formula C₄H₄N₂

MW 80.09

InChIKey PBMFSQRYOILNGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 0

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 0.3

logP 0.4766

PSA 25.78

MR 22.032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.96317

PM7_Total_Energy_ev -916.39363

PM7_Electronic_Energy_ev -3360.46775

PM7_Dipole_Debye 4.55507

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.871

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 111.87

PM7_COSMO_Volue_cubic_ang 99.14

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 10.871

PM7_Energy_Gap_ev 9.896

PM7_Global_Hardness_ev 4.948

PM7_Global_Softness_ev 0.2021018593371059

PM7_Chemical_Potential_ev -5.923

PM7_Electronigativity_ev 5.923

PM7_Back_Donation_Energy_ev -1.237

PM7_Electrophilicity_ev 3.5450615400161682

OPENEYE_Name pyridazine

SMILES c1ccnnc1

Canonical_SMILES c1ccnnc1

InChI 1/C4H4N2/c1-2-4-6-5-3-1/h1-4H

InChI_3D 1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:10nCCCCNNHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;2.1675,-.2506,0;

Duplicates ChEBI30954

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30954.sdf

Formula	C₄H₄N₂
MW	80.09
InChIKey	PBMFSQRYOILNGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	0
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	0.3
logP	0.4766
PSA	25.78
MR	22.032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.96317
PM7_Total_Energy_ev	-916.39363
PM7_Electronic_Energy_ev	-3360.46775
PM7_Dipole_Debye	4.55507
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.871
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	111.87
PM7_COSMO_Volue_cubic_ang	99.14
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	10.871
PM7_Energy_Gap_ev	9.896
PM7_Global_Hardness_ev	4.948
PM7_Global_Softness_ev	0.2021018593371059
PM7_Chemical_Potential_ev	-5.923
PM7_Electronigativity_ev	5.923
PM7_Back_Donation_Energy_ev	-1.237
PM7_Electrophilicity_ev	3.5450615400161682
OPENEYE_Name	pyridazine
SMILES	c1ccnnc1
Canonical_SMILES	c1ccnnc1
InChI	1/C4H4N2/c1-2-4-6-5-3-1/h1-4H
InChI_3D	1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:10nCCCCNNHHHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;.8674,1.5126,0;1.7348,1.0051,0;-.4327,-.2506,0;.8674,-.9976,0;-.4337,1.2538,0;2.1675,-.2506,0;
Duplicates	ChEBI30954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30954.sdf