CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180378 (96232)

Formula C₆H₈N₂O

MW 124.14

InChIKey VKJIAEQRKBQLLA-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 -3.71434

PM7_Total_Energy_ev -1511.99352

PM7_Electronic_Energy_ev -7025.02493

PM7_Dipole_Debye 1.37497

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 158.9

PM7_COSMO_Volue_cubic_ang 151.4

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.875237012987013

OPENEYE_Name 2-methoxy-3-methyl-pyrazine

SMILES c1cnc(c(n1)C)OC

Canonical_SMILES COc1nccnc1C

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

InChI_3D 1S/C6H8N2O/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:17nCCCCCCNNOHHHHHHHH/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 ChEBI180378

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180378.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180378.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180378.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	VKJIAEQRKBQLLA-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	-3.71434
PM7_Total_Energy_ev	-1511.99352
PM7_Electronic_Energy_ev	-7025.02493
PM7_Dipole_Debye	1.37497
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	158.9
PM7_COSMO_Volue_cubic_ang	151.4
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.875237012987013
OPENEYE_Name	2-methoxy-3-methyl-pyrazine
SMILES	c1cnc(c(n1)C)OC
Canonical_SMILES	COc1nccnc1C
InChI	1/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
InChI_3D	1S/C6H8N2O/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:17nCCCCCCNNOHHHHHHHH/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	ChEBI180378
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180378.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180378.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180378.sdf