CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193707 (107018)

Formula C₁₀H₁₆N₂

MW 164.25

InChIKey YAGSHZPMYHTMPZ-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 -0.58313

PM7_Total_Energy_ev -1817.27811

PM7_Electronic_Energy_ev -11046.86009

PM7_Dipole_Debye 0.1712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 218.81

PM7_COSMO_Volue_cubic_ang 226.16

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 2.473947935804604

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

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

Canonical_SMILES CCc1nc(C)c(nc1CC)C

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

InChI_3D 1S/C10H16N2/c1-5-9-10(6-2)12-8(4)7(3)11-9/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)(11,12)/rA:28nCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;;;s3s7;s4s8;s1d3;s2d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;3.4655,-1.0024,0;3.4697,2.0001,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;2.3495,-.9339,0;2.8507,-.0685,0;2.3535,1.9363,0;2.851,1.0689,0;

Duplicates ChEBI193707

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193707.sdf

Formula	C₁₀H₁₆N₂
MW	164.25
InChIKey	YAGSHZPMYHTMPZ-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	-0.58313
PM7_Total_Energy_ev	-1817.27811
PM7_Electronic_Energy_ev	-11046.86009
PM7_Dipole_Debye	0.1712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	218.81
PM7_COSMO_Volue_cubic_ang	226.16
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	2.473947935804604
OPENEYE_Name	2,3-diethyl-5,6-dimethyl-pyrazine
SMILES	c1(c(nc(c(n1)CC)CC)C)C
Canonical_SMILES	CCc1nc(C)c(nc1CC)C
InChI	1/C10H16N2/c1-5-9-10(6-2)12-8(4)7(3)11-9/h5-6H2,1-4H3
InChI_3D	1S/C10H16N2/c1-5-9-10(6-2)12-8(4)7(3)11-9/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)(11,12)/rA:28nCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;;;s3s7;s4s8;s1d3;s2d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;3.4655,-1.0024,0;3.4697,2.0001,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;2.3495,-.9339,0;2.8507,-.0685,0;2.3535,1.9363,0;2.851,1.0689,0;
Duplicates	ChEBI193707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193707.sdf