CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193649 (106962)

Formula C₇H₁₀N₂O

MW 138.17

InChIKey MGDMTRSONRZXOH-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 -10.63441

PM7_Total_Energy_ev -1662.04218

PM7_Electronic_Energy_ev -8154.32897

PM7_Dipole_Debye 1.66056

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 180.65

PM7_COSMO_Volue_cubic_ang 172.91

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.909

PM7_Global_Hardness_ev 4.4545

PM7_Global_Softness_ev 0.22449208665394546

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.113625

PM7_Electrophilicity_ev 2.9109390784599842

OPENEYE_Name 2-ethoxy-5-methyl-pyrazine

SMILES c1c(ncc(n1)OCC)C

Canonical_SMILES CCOc1cnc(cn1)C

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

InChI_3D 1S/C7H10N2O/c1-3-10-7-5-8-6(2)4-9-7/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;d2s3;s1d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;2.608,3.5026,0;2.6052,2.5026,0;.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;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 ChEBI193649

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193649.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193649.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193649.sdf

Formula	C₇H₁₀N₂O
MW	138.17
InChIKey	MGDMTRSONRZXOH-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	-10.63441
PM7_Total_Energy_ev	-1662.04218
PM7_Electronic_Energy_ev	-8154.32897
PM7_Dipole_Debye	1.66056
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	180.65
PM7_COSMO_Volue_cubic_ang	172.91
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.909
PM7_Global_Hardness_ev	4.4545
PM7_Global_Softness_ev	0.22449208665394546
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.113625
PM7_Electrophilicity_ev	2.9109390784599842
OPENEYE_Name	2-ethoxy-5-methyl-pyrazine
SMILES	c1c(ncc(n1)OCC)C
Canonical_SMILES	CCOc1cnc(cn1)C
InChI	1/C7H10N2O/c1-3-10-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3
InChI_3D	1S/C7H10N2O/c1-3-10-7-5-8-6(2)4-9-7/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;d2s3;s1d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;2.608,3.5026,0;2.6052,2.5026,0;.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;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	ChEBI193649
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193649.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193649.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193649.sdf