CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180376 (96230)

Formula C₆H₈N₂O

MW 124.14

InChIKey MYDVJLOKNIAHPH-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 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 0.7936

PSA 35.01

MR 33.49

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.51241

PM7_Total_Energy_ev -1512.03105

PM7_Electronic_Energy_ev -6962.70972

PM7_Dipole_Debye 2.57771

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 160.3

PM7_COSMO_Volue_cubic_ang 152.29

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.893751370463765

OPENEYE_Name 2-methoxy-6-methyl-pyrazine

SMILES c1c(nc(cn1)OC)C

Canonical_SMILES COc1cncc(n1)C

InChI 1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3

InChI_3D 1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9/rA:17nCCCCCCNNOHHHHHHHH/rB:;d1;s2;s3;;s1d2;s3d4;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8675,1.5026,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;

Duplicates ChEBI180376

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180376.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	MYDVJLOKNIAHPH-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	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	0.7936
PSA	35.01
MR	33.49
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.51241
PM7_Total_Energy_ev	-1512.03105
PM7_Electronic_Energy_ev	-6962.70972
PM7_Dipole_Debye	2.57771
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	160.3
PM7_COSMO_Volue_cubic_ang	152.29
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.893751370463765
OPENEYE_Name	2-methoxy-6-methyl-pyrazine
SMILES	c1c(nc(cn1)OC)C
Canonical_SMILES	COc1cncc(n1)C
InChI	1/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3
InChI_3D	1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9/rA:17nCCCCCCNNOHHHHHHHH/rB:;d1;s2;s3;;s1d2;s3d4;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8675,1.5026,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;
Duplicates	ChEBI180376
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180376.sdf