CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179427_t1 (95424)

Formula C₈H₁₀N₂

MW 134.18

InChIKey KFZIJPOISUVMAW-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 3

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 1.44

logP 1.8181

PSA 25.78

MR 41.896

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.32774

PM7_Total_Energy_ev -1489.4167

PM7_Electronic_Energy_ev -7418.78009

PM7_Dipole_Debye 1.04495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 184.3

PM7_COSMO_Volue_cubic_ang 178.44

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 2.856816559926807

OPENEYE_Name 2-methyl-5-[(~{E})-prop-1-enyl]pyrazine

SMILES c1c(ncc(n1)C=CC)C

Canonical_SMILES C/C=C/c1cnc(cn1)C

InChI 1/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3-6H,1-2H3

InChI_3D 1S/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3-6H,1-2H3/b4-3+

AuxInfo 1/0/N:5,7,6,8,1,2,3,4,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;;s5;s3;s4w6;d2s3;s1d4;s1;s2;s5;s5;s5;s6;s7;s7;s7;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;3.4726,3.0001,0;2.6052,2.5026,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4337,1.2538,0;2.1675,-.2506,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;2.1729,2.7538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.0346,1.2513,0;

Duplicates ChEBI179427_t1;ChEBI179431

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t1.sdf

Formula	C₈H₁₀N₂
MW	134.18
InChIKey	KFZIJPOISUVMAW-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	3
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	1.44
logP	1.8181
PSA	25.78
MR	41.896
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.32774
PM7_Total_Energy_ev	-1489.4167
PM7_Electronic_Energy_ev	-7418.78009
PM7_Dipole_Debye	1.04495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	184.3
PM7_COSMO_Volue_cubic_ang	178.44
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	2.856816559926807
OPENEYE_Name	2-methyl-5-[(~{E})-prop-1-enyl]pyrazine
SMILES	c1c(ncc(n1)C=CC)C
Canonical_SMILES	C/C=C/c1cnc(cn1)C
InChI	1/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3-6H,1-2H3
InChI_3D	1S/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3-6H,1-2H3/b4-3+
AuxInfo	1/0/N:5,7,6,8,1,2,3,4,9,10/rA:20nCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;;s5;s3;s4w6;d2s3;s1d4;s1;s2;s5;s5;s5;s6;s7;s7;s7;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;3.4726,3.0001,0;2.6052,2.5026,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4337,1.2538,0;2.1675,-.2506,0;3.2239,3.4338,0;3.7214,2.5664,0;3.9064,3.2488,0;2.1729,2.7538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.0346,1.2513,0;
Duplicates	ChEBI179427_t1;ChEBI179431
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179427_t1.sdf