CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178124 (94282)

Formula C₆H₈N₂S

MW 140.2

InChIKey PPPFFGVGWFKTHX-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 1.2

logP 1.5069

PSA 51.08

MR 38.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.0402

PM7_Total_Energy_ev -1393.92145

PM7_Electronic_Energy_ev -6620.47281

PM7_Dipole_Debye 1.04311

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 169.67

PM7_COSMO_Volue_cubic_ang 167.55

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.7662018639387473

OPENEYE_Name 2-methyl-3-methylsulfanyl-pyrazine

SMILES c1cnc(c(n1)C)SC

Canonical_SMILES CSc1nccnc1C

InChI 1/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3

InChI_3D 1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9/rA:17nCCCCCCNNSHHHHHHHH/rB:d1;;s3;s3;;s1d3;s2d4;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;3.4997,-.4444,0;2.9985,-1.3098,0;3.6818,-1.1277,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;

Duplicates ChEBI178124

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178124.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178124.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178124.sdf

Formula	C₆H₈N₂S
MW	140.2
InChIKey	PPPFFGVGWFKTHX-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	1.2
logP	1.5069
PSA	51.08
MR	38.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.0402
PM7_Total_Energy_ev	-1393.92145
PM7_Electronic_Energy_ev	-6620.47281
PM7_Dipole_Debye	1.04311
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	169.67
PM7_COSMO_Volue_cubic_ang	167.55
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.7662018639387473
OPENEYE_Name	2-methyl-3-methylsulfanyl-pyrazine
SMILES	c1cnc(c(n1)C)SC
Canonical_SMILES	CSc1nccnc1C
InChI	1/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
InChI_3D	1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9/rA:17nCCCCCCNNSHHHHHHHH/rB:d1;;s3;s3;;s1d3;s2d4;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2491,-.8771,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;3.4997,-.4444,0;2.9985,-1.3098,0;3.6818,-1.1277,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;
Duplicates	ChEBI178124
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178124.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178124.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178124.sdf