CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38599_t0 (12407)

Formula C₃H₄N₂

MW 68.08

InChIKey NILYRCYRBPDITI-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 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP -0.6821

PSA 24.72

MR 28.443

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.54204

PM7_Total_Energy_ev -792.97398

PM7_Electronic_Energy_ev -2707.37748

PM7_Dipole_Debye 5.3018

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.245

PM7_LUMO_Energy_ev -0.55

PM7_COSMO_Area_square_ang 100.16

PM7_COSMO_Volue_cubic_ang 85.69

PM7_Electron_Affinity_ev 0.55

PM7_Ionization_Energy_ev 11.245

PM7_Energy_Gap_ev 10.695

PM7_Global_Hardness_ev 5.3475

PM7_Global_Softness_ev 0.18700327255726976

PM7_Chemical_Potential_ev -5.8975

PM7_Electronigativity_ev 5.8975

PM7_Back_Donation_Energy_ev -1.336875

PM7_Electrophilicity_ev 3.252034244974287

OPENEYE_Name 4~{H}-pyrazole

SMILES C1=NN=CC1

Canonical_SMILES C1C=NN=C1

InChI 1/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2

InChI_3D 1S/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2

AuxInfo 1/0/N:3,1,2,4,5/E:(2,3)(4,5)/rA:9nCCCNNHHHH/rB:;s1s2;d1;d2s4;s1;s2;s3;s3;/rC:1.0015,0,0;-.3065,.9518,0;;1.3133,.9518,0;.5008,1.5426,0;1.2949,-.4049,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;

Duplicates ChEBI38599_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38599_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38599_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38599_t0.sdf

Formula	C₃H₄N₂
MW	68.08
InChIKey	NILYRCYRBPDITI-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	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	-0.6821
PSA	24.72
MR	28.443
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.54204
PM7_Total_Energy_ev	-792.97398
PM7_Electronic_Energy_ev	-2707.37748
PM7_Dipole_Debye	5.3018
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.245
PM7_LUMO_Energy_ev	-0.55
PM7_COSMO_Area_square_ang	100.16
PM7_COSMO_Volue_cubic_ang	85.69
PM7_Electron_Affinity_ev	0.55
PM7_Ionization_Energy_ev	11.245
PM7_Energy_Gap_ev	10.695
PM7_Global_Hardness_ev	5.3475
PM7_Global_Softness_ev	0.18700327255726976
PM7_Chemical_Potential_ev	-5.8975
PM7_Electronigativity_ev	5.8975
PM7_Back_Donation_Energy_ev	-1.336875
PM7_Electrophilicity_ev	3.252034244974287
OPENEYE_Name	4~{H}-pyrazole
SMILES	C1=NN=CC1
Canonical_SMILES	C1C=NN=C1
InChI	1/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2
InChI_3D	1S/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2
AuxInfo	1/0/N:3,1,2,4,5/E:(2,3)(4,5)/rA:9nCCCNNHHHH/rB:;s1s2;d1;d2s4;s1;s2;s3;s3;/rC:1.0015,0,0;-.3065,.9518,0;;1.3133,.9518,0;.5008,1.5426,0;1.2949,-.4049,0;-.7821,1.1061,0;.0518,-.4973,0;-.4893,-.1031,0;
Duplicates	ChEBI38599_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38599_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38599_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38599_t0.sdf