CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180377 (96231)

Formula C₆H₈N₂O

MW 124.14

InChIKey OHQNWZNVCSEVEQ-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 -3.35661

PM7_Total_Energy_ev -1511.9856

PM7_Electronic_Energy_ev -6924.72604

PM7_Dipole_Debye 1.70976

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 160.48

PM7_COSMO_Volue_cubic_ang 152.23

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.9507134979285636

OPENEYE_Name 2-methoxy-5-methyl-pyrazine

SMILES c1c(ncc(n1)OC)C

Canonical_SMILES COc1cnc(cn1)C

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

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

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9/rA:17nCCCCCCNNOHHHHHHHH/rB:;d1;s2;s3;;d2s3;s1d4;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;

Duplicates ChEBI180377

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180377.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180377.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180377.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	OHQNWZNVCSEVEQ-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	-3.35661
PM7_Total_Energy_ev	-1511.9856
PM7_Electronic_Energy_ev	-6924.72604
PM7_Dipole_Debye	1.70976
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	160.48
PM7_COSMO_Volue_cubic_ang	152.23
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.9507134979285636
OPENEYE_Name	2-methoxy-5-methyl-pyrazine
SMILES	c1c(ncc(n1)OC)C
Canonical_SMILES	COc1cnc(cn1)C
InChI	1/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3
InChI_3D	1S/C6H8N2O/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9/rA:17nCCCCCCNNOHHHHHHHH/rB:;d1;s2;s3;;d2s3;s1d4;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;3.4668,1.0001,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;
Duplicates	ChEBI180377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180377.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180377.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180377.sdf