CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193708 (107019)

Formula C₁₀H₁₆N₂

MW 164.25

InChIKey LQIGIQZSHAYEKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

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 1.99

logP 2.2182

PSA 25.78

MR 51.51

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.51006

PM7_Total_Energy_ev -1817.22855

PM7_Electronic_Energy_ev -11047.34957

PM7_Dipole_Debye 0.28768

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 217.77

PM7_COSMO_Volue_cubic_ang 227.97

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 9.259

PM7_Global_Hardness_ev 4.6295

PM7_Global_Softness_ev 0.21600604816934874

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -1.157375

PM7_Electrophilicity_ev 2.446575251107031

OPENEYE_Name 2,6-diethyl-3,5-dimethyl-pyrazine

SMILES c1(c(nc(c(n1)C)CC)CC)C

Canonical_SMILES CCc1nc(CC)c(nc1C)C

InChI 1/C10H16N2/c1-5-9-7(3)11-8(4)10(6-2)12-9/h5-6H2,1-4H3

InChI_3D 1S/C10H16N2/c1-5-9-7(3)11-8(4)10(6-2)12-9/h5-6H2,1-4H3

AuxInfo 1/0/N:7,8,5,6,9,10,1,2,3,4,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;s2;;;s3s7;s4s8;s1d2;s3d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6001,-.5012,0;-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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-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 ChEBI193708

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193708.sdf

Formula	C₁₀H₁₆N₂
MW	164.25
InChIKey	LQIGIQZSHAYEKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
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	1.99
logP	2.2182
PSA	25.78
MR	51.51
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.51006
PM7_Total_Energy_ev	-1817.22855
PM7_Electronic_Energy_ev	-11047.34957
PM7_Dipole_Debye	0.28768
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	217.77
PM7_COSMO_Volue_cubic_ang	227.97
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	9.259
PM7_Global_Hardness_ev	4.6295
PM7_Global_Softness_ev	0.21600604816934874
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-1.157375
PM7_Electrophilicity_ev	2.446575251107031
OPENEYE_Name	2,6-diethyl-3,5-dimethyl-pyrazine
SMILES	c1(c(nc(c(n1)C)CC)CC)C
Canonical_SMILES	CCc1nc(CC)c(nc1C)C
InChI	1/C10H16N2/c1-5-9-7(3)11-8(4)10(6-2)12-9/h5-6H2,1-4H3
InChI_3D	1S/C10H16N2/c1-5-9-7(3)11-8(4)10(6-2)12-9/h5-6H2,1-4H3
AuxInfo	1/0/N:7,8,5,6,9,10,1,2,3,4,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;s2;;;s3s7;s4s8;s1d2;s3d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6001,-.5012,0;-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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;-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	ChEBI193708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193708.sdf