CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179426 (95422)

Formula C₈H₁₀N₂

MW 134.18

InChIKey ZUOLEJGELMNGPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

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 1.52

logP 1.7364

PSA 25.78

MR 42.055

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.7361

PM7_Total_Energy_ev -1489.33935

PM7_Electronic_Energy_ev -7619.16653

PM7_Dipole_Debye 0.42006

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 181.34

PM7_COSMO_Volue_cubic_ang 178.8

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 2.880094529204144

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

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

Canonical_SMILES Cc1nc(C)cnc1C=C

InChI 1/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3

InChI_3D 1S/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3

AuxInfo 1/0/N:5,7,8,6,1,3,4,2,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;;s2d5;s3;s4;s1d2;s3d4;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5987,-1.5012,0;2.6001,-.5012,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1654,-1.7506,0;3.0314,-1.7518,0;3.0335,-.2518,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;

Duplicates ChEBI179426

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179426.sdf

Formula	C₈H₁₀N₂
MW	134.18
InChIKey	ZUOLEJGELMNGPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
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	1.52
logP	1.7364
PSA	25.78
MR	42.055
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.7361
PM7_Total_Energy_ev	-1489.33935
PM7_Electronic_Energy_ev	-7619.16653
PM7_Dipole_Debye	0.42006
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	181.34
PM7_COSMO_Volue_cubic_ang	178.8
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	2.880094529204144
OPENEYE_Name	3,5-dimethyl-2-vinyl-pyrazine
SMILES	c1c(nc(c(n1)C=C)C)C
Canonical_SMILES	Cc1nc(C)cnc1C=C
InChI	1/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3
InChI_3D	1S/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3
AuxInfo	1/0/N:5,7,8,6,1,3,4,2,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;;s2d5;s3;s4;s1d2;s3d4;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5987,-1.5012,0;2.6001,-.5012,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1654,-1.7506,0;3.0314,-1.7518,0;3.0335,-.2518,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;
Duplicates	ChEBI179426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179426.sdf