CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193650 (106963)

Formula C₇H₁₀N₂O

MW 138.17

InChIKey XBLZVFYOCZVABA-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 2

Unbranched_Chain 3

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 0.86

logP 1.1837

PSA 35.01

MR 38.297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.7595

PM7_Total_Energy_ev -1662.08585

PM7_Electronic_Energy_ev -8205.5385

PM7_Dipole_Debye 2.58334

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 180.53

PM7_COSMO_Volue_cubic_ang 173.34

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 2.852147285117608

OPENEYE_Name 2-ethoxy-6-methyl-pyrazine

SMILES c1c(nc(cn1)OCC)C

Canonical_SMILES CCOc1cncc(n1)C

InChI 1/C7H10N2O/c1-3-10-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3

InChI_3D 1S/C7H10N2O/c1-3-10-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3

AuxInfo 1/0/N:6,5,7,1,2,3,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s3;;s6;s1d2;s3d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8675,1.5026,0;2.608,3.5026,0;2.6052,2.5026,0;.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;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;3.1052,2.5011,0;2.1052,2.504,0;

Duplicates ChEBI193650

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193650.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193650.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193650.sdf

Formula	C₇H₁₀N₂O
MW	138.17
InChIKey	XBLZVFYOCZVABA-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	2
Unbranched_Chain	3
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	0.86
logP	1.1837
PSA	35.01
MR	38.297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.7595
PM7_Total_Energy_ev	-1662.08585
PM7_Electronic_Energy_ev	-8205.5385
PM7_Dipole_Debye	2.58334
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	180.53
PM7_COSMO_Volue_cubic_ang	173.34
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	2.852147285117608
OPENEYE_Name	2-ethoxy-6-methyl-pyrazine
SMILES	c1c(nc(cn1)OCC)C
Canonical_SMILES	CCOc1cncc(n1)C
InChI	1/C7H10N2O/c1-3-10-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3
InChI_3D	1S/C7H10N2O/c1-3-10-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3
AuxInfo	1/0/N:6,5,7,1,2,3,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:;d1;s2;s3;;s6;s1d2;s3d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8675,1.5026,0;2.608,3.5026,0;2.6052,2.5026,0;.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;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;3.1052,2.5011,0;2.1052,2.504,0;
Duplicates	ChEBI193650
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193650.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193650.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193650.sdf