CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38595_t0 (12405)

Formula C₃H₄N₂

MW 68.08

InChIKey DEEPVUMBLJVOEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 9

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.1629

PSA 24.72

MR 25.455

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.08689

PM7_Total_Energy_ev -792.7766

PM7_Electronic_Energy_ev -2718.32538

PM7_Dipole_Debye 4.17522

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 100.28

PM7_COSMO_Volue_cubic_ang 85.66

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 10.029

PM7_Global_Hardness_ev 5.0145

PM7_Global_Softness_ev 0.1994216771363047

PM7_Chemical_Potential_ev -5.9715

PM7_Electronigativity_ev 5.9715

PM7_Back_Donation_Energy_ev -1.253625

PM7_Electrophilicity_ev 3.555570071791804

OPENEYE_Name 3~{H}-pyrazole

SMILES C1=CN=NC1

Canonical_SMILES C1C=CN=N1

InChI 1/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2

InChI_3D 1S/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2

AuxInfo 1/0/N:1,2,3,4,5/rA:9nCCCNNHHHH/rB:d1;s1;s2;s3d4;s1;s2;s3;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;

Duplicates ChEBI38595_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38595_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38595_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38595_t0.sdf

Formula	C₃H₄N₂
MW	68.08
InChIKey	DEEPVUMBLJVOEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	9
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.1629
PSA	24.72
MR	25.455
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.08689
PM7_Total_Energy_ev	-792.7766
PM7_Electronic_Energy_ev	-2718.32538
PM7_Dipole_Debye	4.17522
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	100.28
PM7_COSMO_Volue_cubic_ang	85.66
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	10.029
PM7_Global_Hardness_ev	5.0145
PM7_Global_Softness_ev	0.1994216771363047
PM7_Chemical_Potential_ev	-5.9715
PM7_Electronigativity_ev	5.9715
PM7_Back_Donation_Energy_ev	-1.253625
PM7_Electrophilicity_ev	3.555570071791804
OPENEYE_Name	3~{H}-pyrazole
SMILES	C1=CN=NC1
Canonical_SMILES	C1C=CN=N1
InChI	1/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2
InChI_3D	1S/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2
AuxInfo	1/0/N:1,2,3,4,5/rA:9nCCCNNHHHH/rB:d1;s1;s2;s3d4;s1;s2;s3;s3;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7634,.7487,0;-.5571,1.3845,0;
Duplicates	ChEBI38595_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38595_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38595_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38595_t0.sdf