CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184348 (99083)

Formula C₇H₈N₂

MW 120.15

InChIKey KZXOOWGVLDEHDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

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 1.23

logP 1.428

PSA 25.78

MR 37.089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.72423

PM7_Total_Energy_ev -1339.21886

PM7_Electronic_Energy_ev -6310.50266

PM7_Dipole_Debye 1.33457

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.747

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 164.88

PM7_COSMO_Volue_cubic_ang 158.43

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.747

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -5.2785

PM7_Electronigativity_ev 5.2785

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 3.1176638972809667

OPENEYE_Name 2-methyl-6-vinyl-pyrazine

SMILES c1c(nc(cn1)C)C=C

Canonical_SMILES Cc1cncc(n1)C=C

InChI 1/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3

InChI_3D 1S/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3

AuxInfo 1/0/N:5,7,6,2,1,4,3,8,9/rA:17nCCCCCCCNNHHHHHHHH/rB:;d1;s2;;s3d5;s4;s1d2;s3d4;s1;s2;s5;s5;s6;s7;s7;s7;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.732,1.0001,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.7306,.5001,0;-2.1658,1.2488,0;-.8689,2.0026,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;

Duplicates ChEBI184348

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184348.sdf

Formula	C₇H₈N₂
MW	120.15
InChIKey	KZXOOWGVLDEHDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
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	1.23
logP	1.428
PSA	25.78
MR	37.089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.72423
PM7_Total_Energy_ev	-1339.21886
PM7_Electronic_Energy_ev	-6310.50266
PM7_Dipole_Debye	1.33457
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.747
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	164.88
PM7_COSMO_Volue_cubic_ang	158.43
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.747
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-5.2785
PM7_Electronigativity_ev	5.2785
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	3.1176638972809667
OPENEYE_Name	2-methyl-6-vinyl-pyrazine
SMILES	c1c(nc(cn1)C)C=C
Canonical_SMILES	Cc1cncc(n1)C=C
InChI	1/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3
InChI_3D	1S/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3
AuxInfo	1/0/N:5,7,6,2,1,4,3,8,9/rA:17nCCCCCCCNNHHHHHHHH/rB:;d1;s2;;s3d5;s4;s1d2;s3d4;s1;s2;s5;s5;s6;s7;s7;s7;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.732,1.0001,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.7306,.5001,0;-2.1658,1.2488,0;-.8689,2.0026,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;
Duplicates	ChEBI184348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184348.sdf