CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193606 (106920)

Formula C₆H₈N₂

MW 108.14

InChIKey OXQOBQJCDNLAPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

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 0.58

logP 1.0934

PSA 25.78

MR 31.964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.2175

PM7_Total_Energy_ev -1217.19849

PM7_Electronic_Energy_ev -5581.24295

PM7_Dipole_Debye 1.2929

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 147.56

PM7_COSMO_Volue_cubic_ang 141.47

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 9.598

PM7_Global_Hardness_ev 4.799

PM7_Global_Softness_ev 0.20837674515524068

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -1.19975

PM7_Electrophilicity_ev 2.9002058762242133

OPENEYE_Name 2,3-dimethylpyrazine

SMILES c1cnc(c(n1)C)C

Canonical_SMILES Cc1nccnc1C

InChI 1/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3

InChI_3D 1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCCCCCNNHHHHHHHH/rB:d1;;s3;s3;s4;s1d3;s2d4;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;

Duplicates ChEBI193606

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193606.sdf

Formula	C₆H₈N₂
MW	108.14
InChIKey	OXQOBQJCDNLAPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
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	0.58
logP	1.0934
PSA	25.78
MR	31.964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.2175
PM7_Total_Energy_ev	-1217.19849
PM7_Electronic_Energy_ev	-5581.24295
PM7_Dipole_Debye	1.2929
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	147.56
PM7_COSMO_Volue_cubic_ang	141.47
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	9.598
PM7_Global_Hardness_ev	4.799
PM7_Global_Softness_ev	0.20837674515524068
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-1.19975
PM7_Electrophilicity_ev	2.9002058762242133
OPENEYE_Name	2,3-dimethylpyrazine
SMILES	c1cnc(c(n1)C)C
Canonical_SMILES	Cc1nccnc1C
InChI	1/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3
InChI_3D	1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCCCCCNNHHHHHHHH/rB:d1;;s3;s3;s4;s1d3;s2d4;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;
Duplicates	ChEBI193606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193606.sdf