CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193651 (106964)

Formula C₇H₁₀N₂O

MW 138.17

InChIKey BXKLSVWRSUPMBO-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 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 0.7

logP 1.102

PSA 35.01

MR 38.456

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.06777

PM7_Total_Energy_ev -1662.13351

PM7_Electronic_Energy_ev -8316.36071

PM7_Dipole_Debye 0.89524

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 178.14

PM7_COSMO_Volue_cubic_ang 173.01

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.720618585023224

OPENEYE_Name 2-methoxy-3,5-dimethyl-pyrazine

SMILES c1c(nc(c(n1)OC)C)C

Canonical_SMILES COc1ncc(nc1C)C

InChI 1/C7H10N2O/c1-5-4-8-7(10-3)6(2)9-5/h4H,1-3H3

InChI_3D 1S/C7H10N2O/c1-5-4-8-7(10-3)6(2)9-5/h4H,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,3,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:d1;;s3;s2;s3;;s1d4;s2d3;s4s7;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;3.2491,-.8771,0;3.4668,1.0001,0;.8674,1.5126,0;.8674,-.4976,0;2.6023,1.5026,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;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 ChEBI193651

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193651.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193651.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193651.sdf

Formula	C₇H₁₀N₂O
MW	138.17
InChIKey	BXKLSVWRSUPMBO-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	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	0.7
logP	1.102
PSA	35.01
MR	38.456
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.06777
PM7_Total_Energy_ev	-1662.13351
PM7_Electronic_Energy_ev	-8316.36071
PM7_Dipole_Debye	0.89524
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	178.14
PM7_COSMO_Volue_cubic_ang	173.01
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.720618585023224
OPENEYE_Name	2-methoxy-3,5-dimethyl-pyrazine
SMILES	c1c(nc(c(n1)OC)C)C
Canonical_SMILES	COc1ncc(nc1C)C
InChI	1/C7H10N2O/c1-5-4-8-7(10-3)6(2)9-5/h4H,1-3H3
InChI_3D	1S/C7H10N2O/c1-5-4-8-7(10-3)6(2)9-5/h4H,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,3,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:d1;;s3;s2;s3;;s1d4;s2d3;s4s7;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;3.2491,-.8771,0;3.4668,1.0001,0;.8674,1.5126,0;.8674,-.4976,0;2.6023,1.5026,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;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	ChEBI193651
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193651.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193651.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193651.sdf