CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193687 (106998)

Formula C₈H₁₂N₂O

MW 152.2

InChIKey QFGMXPJWRJAIMB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

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 1.25

logP 1.6086

PSA 35.01

MR 43.104

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.98443

PM7_Total_Energy_ev -1811.89721

PM7_Electronic_Energy_ev -9757.80468

PM7_Dipole_Debye 2.81996

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 194.34

PM7_COSMO_Volue_cubic_ang 199.27

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 2.846862583506735

OPENEYE_Name 2-isopropyl-6-methoxy-pyrazine

SMILES c1c(nc(cn1)OC)C(C)C

Canonical_SMILES COc1cncc(n1)C(C)C

InChI 1/C8H12N2O/c1-6(2)7-4-9-5-8(10-7)11-3/h4-6H,1-3H3

InChI_3D 1S/C8H12N2O/c1-6(2)7-4-9-5-8(10-7)11-3/h4-6H,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,8,3,4,9,10,11/E:(1,2)/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s2;;;;s3s5s6;s1d2;s3d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.365,.6351,0;-.37,2.3701,0;3.4668,1.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-.9312,.3864,0;-1.6137,.2014,0;-1.7987,.8839,0;-.8037,2.6188,0;.0638,2.1213,0;-.1212,2.8038,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-1.3012,1.7513,0;

Duplicates ChEBI193687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193687.sdf

Formula	C₈H₁₂N₂O
MW	152.2
InChIKey	QFGMXPJWRJAIMB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
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	1.25
logP	1.6086
PSA	35.01
MR	43.104
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.98443
PM7_Total_Energy_ev	-1811.89721
PM7_Electronic_Energy_ev	-9757.80468
PM7_Dipole_Debye	2.81996
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	194.34
PM7_COSMO_Volue_cubic_ang	199.27
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	2.846862583506735
OPENEYE_Name	2-isopropyl-6-methoxy-pyrazine
SMILES	c1c(nc(cn1)OC)C(C)C
Canonical_SMILES	COc1cncc(n1)C(C)C
InChI	1/C8H12N2O/c1-6(2)7-4-9-5-8(10-7)11-3/h4-6H,1-3H3
InChI_3D	1S/C8H12N2O/c1-6(2)7-4-9-5-8(10-7)11-3/h4-6H,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,8,3,4,9,10,11/E:(1,2)/rA:23nCCCCCCCCNNOHHHHHHHHHHHH/rB:;d1;s2;;;;s3s5s6;s1d2;s3d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.365,.6351,0;-.37,2.3701,0;3.4668,1.0001,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;2.1675,-.2506,0;-.9312,.3864,0;-1.6137,.2014,0;-1.7987,.8839,0;-.8037,2.6188,0;.0638,2.1213,0;-.1212,2.8038,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;-1.3012,1.7513,0;
Duplicates	ChEBI193687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193687.sdf