CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193641 (106954)

Formula C₈H₁₂N₂

MW 136.2

InChIKey CIBKSMZEVHTQLG-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 11.77248

PM7_Total_Energy_ev -1517.29337

PM7_Electronic_Energy_ev -8077.48847

PM7_Dipole_Debye 0.82679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 185.63

PM7_COSMO_Volue_cubic_ang 185.23

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 9.423

PM7_Global_Hardness_ev 4.7115

PM7_Global_Softness_ev 0.21224663058473947

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -1.177875

PM7_Electrophilicity_ev 2.6930283614560118

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

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

Canonical_SMILES CCc1cnc(c(n1)C)C

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

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

AuxInfo 1/0/N:7,5,6,8,1,3,4,2,9,10/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s3;s4;;s2s7;s1d3;s2d4;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;2.6001,-.5012,0;2.6023,1.5026,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;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;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-.6187,1.9363,0;-1.1162,1.0689,0;

Duplicates ChEBI193641

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193641.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	CIBKSMZEVHTQLG-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	11.77248
PM7_Total_Energy_ev	-1517.29337
PM7_Electronic_Energy_ev	-8077.48847
PM7_Dipole_Debye	0.82679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	185.63
PM7_COSMO_Volue_cubic_ang	185.23
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	9.423
PM7_Global_Hardness_ev	4.7115
PM7_Global_Softness_ev	0.21224663058473947
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-1.177875
PM7_Electrophilicity_ev	2.6930283614560118
OPENEYE_Name	5-ethyl-2,3-dimethyl-pyrazine
SMILES	c1c(nc(c(n1)C)C)CC
Canonical_SMILES	CCc1cnc(c(n1)C)C
InChI	1/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3
InChI_3D	1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3
AuxInfo	1/0/N:7,5,6,8,1,3,4,2,9,10/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s3;s4;;s2s7;s1d3;s2d4;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;2.6001,-.5012,0;2.6023,1.5026,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;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;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-.6187,1.9363,0;-1.1162,1.0689,0;
Duplicates	ChEBI193641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193641.sdf