CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192305 (105940)

Formula C₈H₁₂N₂

MW 136.2

InChIKey QDWOWLUANUBTGE-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 2

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 1.41

logP 1.6014

PSA 25.78

MR 41.578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.46312

PM7_Total_Energy_ev -1517.09076

PM7_Electronic_Energy_ev -8035.66524

PM7_Dipole_Debye 1.14308

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 187.62

PM7_COSMO_Volue_cubic_ang 186.95

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 9.641

PM7_Global_Hardness_ev 4.8205

PM7_Global_Softness_ev 0.20744736023234103

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -1.205125

PM7_Electrophilicity_ev 2.8496340887874703

OPENEYE_Name 2,6-diethylpyrazine

SMILES c1c(nc(cn1)CC)CC

Canonical_SMILES CCc1cncc(n1)CC

InChI 1/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3

AuxInfo 1/0/N:5,6,7,8,1,2,3,4,9,10/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;;;s3s5;s4s6;s1d2;s3d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7349,2.0001,0;3.4697,2.0001,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;-.6187,1.9363,0;-1.1162,1.0689,0;2.3535,1.9363,0;2.851,1.0689,0;

Duplicates ChEBI192305

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192305.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192305.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192305.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	QDWOWLUANUBTGE-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	2
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	1.41
logP	1.6014
PSA	25.78
MR	41.578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.46312
PM7_Total_Energy_ev	-1517.09076
PM7_Electronic_Energy_ev	-8035.66524
PM7_Dipole_Debye	1.14308
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	187.62
PM7_COSMO_Volue_cubic_ang	186.95
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	9.641
PM7_Global_Hardness_ev	4.8205
PM7_Global_Softness_ev	0.20744736023234103
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-1.205125
PM7_Electrophilicity_ev	2.8496340887874703
OPENEYE_Name	2,6-diethylpyrazine
SMILES	c1c(nc(cn1)CC)CC
Canonical_SMILES	CCc1cncc(n1)CC
InChI	1/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3
AuxInfo	1/0/N:5,6,7,8,1,2,3,4,9,10/E:(1,2)(3,4)(5,6)(7,8)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;;;s3s5;s4s6;s1d2;s3d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7349,2.0001,0;3.4697,2.0001,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;-.6187,1.9363,0;-1.1162,1.0689,0;2.3535,1.9363,0;2.851,1.0689,0;
Duplicates	ChEBI192305
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192305.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192305.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192305.sdf