CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193645 (106958)

Formula C₈H₁₂N₂

MW 136.2

InChIKey JZBCTZLGKSYRSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

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 1.29

logP 1.6558

PSA 25.78

MR 41.737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.23811

PM7_Total_Energy_ev -1517.22837

PM7_Electronic_Energy_ev -8086.85179

PM7_Dipole_Debye 0.66829

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 184.77

PM7_COSMO_Volue_cubic_ang 182.48

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 2.6766633539379727

OPENEYE_Name 2-ethyl-3,5-dimethyl-pyrazine

SMILES c1c(nc(c(n1)CC)C)C

Canonical_SMILES CCc1ncc(nc1C)C

InChI 1/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3

InChI_3D 1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3

AuxInfo 1/0/N:7,5,6,8,1,2,3,4,9,10/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s2;s3;;s4s7;s1d4;s2d3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6001,-.5012,0;3.4697,2.0001,0;2.6023,1.5026,0;.8674,1.5126,0;.8674,-.4976,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;2.3535,1.9363,0;2.851,1.0689,0;

Duplicates ChEBI193645

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193645.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193645.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193645.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	JZBCTZLGKSYRSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
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	1.29
logP	1.6558
PSA	25.78
MR	41.737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.23811
PM7_Total_Energy_ev	-1517.22837
PM7_Electronic_Energy_ev	-8086.85179
PM7_Dipole_Debye	0.66829
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	184.77
PM7_COSMO_Volue_cubic_ang	182.48
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	2.6766633539379727
OPENEYE_Name	2-ethyl-3,5-dimethyl-pyrazine
SMILES	c1c(nc(c(n1)CC)C)C
Canonical_SMILES	CCc1ncc(nc1C)C
InChI	1/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
InChI_3D	1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
AuxInfo	1/0/N:7,5,6,8,1,2,3,4,9,10/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s2;s3;;s4s7;s1d4;s2d3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6001,-.5012,0;3.4697,2.0001,0;2.6023,1.5026,0;.8674,1.5126,0;.8674,-.4976,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;2.3535,1.9363,0;2.851,1.0689,0;
Duplicates	ChEBI193645
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193645.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193645.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193645.sdf