CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190131 (104220)

Formula C₇H₁₀N₂

MW 122.17

InChIKey IAEGWXHKWJGQAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.4018

PSA 25.78

MR 36.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.31399

PM7_Total_Energy_ev -1367.36255

PM7_Electronic_Energy_ev -6792.76155

PM7_Dipole_Debye 0.77631

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 166.81

PM7_COSMO_Volue_cubic_ang 162.99

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 9.399

PM7_Global_Hardness_ev 4.6995

PM7_Global_Softness_ev 0.21278859453133311

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.174875

PM7_Electrophilicity_ev 2.7170829077561445

OPENEYE_Name 2,3,5-trimethylpyrazine

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

Canonical_SMILES Cc1cnc(c(n1)C)C

InChI 1/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3

InChI_3D 1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,3,4,8,9/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;s2;s3;s4;s1d3;s2d4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;

Duplicates ChEBI190131

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190131.sdf

Formula	C₇H₁₀N₂
MW	122.17
InChIKey	IAEGWXHKWJGQAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.4018
PSA	25.78
MR	36.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.31399
PM7_Total_Energy_ev	-1367.36255
PM7_Electronic_Energy_ev	-6792.76155
PM7_Dipole_Debye	0.77631
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	166.81
PM7_COSMO_Volue_cubic_ang	162.99
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	9.399
PM7_Global_Hardness_ev	4.6995
PM7_Global_Softness_ev	0.21278859453133311
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.174875
PM7_Electrophilicity_ev	2.7170829077561445
OPENEYE_Name	2,3,5-trimethylpyrazine
SMILES	c1c(nc(c(n1)C)C)C
Canonical_SMILES	Cc1cnc(c(n1)C)C
InChI	1/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
InChI_3D	1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,3,4,8,9/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;s2;s3;s4;s1d3;s2d4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;
Duplicates	ChEBI190131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190131.sdf