CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193648 (106961)

Formula C₇H₁₀N₂O

MW 138.17

InChIKey DPCILIMHENXHQX-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 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 0.82

logP 1.0476

PSA 35.01

MR 38.297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.37366

PM7_Total_Energy_ev -1661.92463

PM7_Electronic_Energy_ev -8381.25926

PM7_Dipole_Debye 1.34727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.577

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 176.88

PM7_COSMO_Volue_cubic_ang 173.28

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.577

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.8578219440435215

OPENEYE_Name 2-ethyl-3-methoxy-pyrazine

SMILES c1cnc(c(n1)CC)OC

Canonical_SMILES COc1nccnc1CC

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

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

AuxInfo 1/0/N:5,6,7,1,2,3,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:d1;;s3;;;s3s5;s1d3;s2d4;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4655,-1.0024,0;3.4668,1.0001,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;2.3495,-.9339,0;2.8507,-.0685,0;

Duplicates ChEBI193648

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193648.sdf

Formula	C₇H₁₀N₂O
MW	138.17
InChIKey	DPCILIMHENXHQX-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	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	0.82
logP	1.0476
PSA	35.01
MR	38.297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.37366
PM7_Total_Energy_ev	-1661.92463
PM7_Electronic_Energy_ev	-8381.25926
PM7_Dipole_Debye	1.34727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.577
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	176.88
PM7_COSMO_Volue_cubic_ang	173.28
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.577
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.8578219440435215
OPENEYE_Name	2-ethyl-3-methoxy-pyrazine
SMILES	c1cnc(c(n1)CC)OC
Canonical_SMILES	COc1nccnc1CC
InChI	1/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3
InChI_3D	1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3
AuxInfo	1/0/N:5,6,7,1,2,3,4,8,9,10/rA:20nCCCCCCCNNOHHHHHHHHHH/rB:d1;;s3;;;s3s5;s1d3;s2d4;s4s6;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4655,-1.0024,0;3.4668,1.0001,0;2.6001,-.5012,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;3.7181,1.4324,0;3.2156,.5678,0;3.8991,.7488,0;2.3495,-.9339,0;2.8507,-.0685,0;
Duplicates	ChEBI193648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193648.sdf