CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193643 (106956)

Formula C₈H₁₂N₂

MW 136.2

InChIKey PGTQKVQDZHXLOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

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 1.47

logP 1.9084

PSA 25.78

MR 41.578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.60933

PM7_Total_Energy_ev -1517.08547

PM7_Electronic_Energy_ev -8068.30354

PM7_Dipole_Debye 0.31758

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.01

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 185.27

PM7_COSMO_Volue_cubic_ang 185.34

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 10.01

PM7_Energy_Gap_ev 9.547

PM7_Global_Hardness_ev 4.7735

PM7_Global_Softness_ev 0.20948989211270555

PM7_Chemical_Potential_ev -5.2365

PM7_Electronigativity_ev 5.2365

PM7_Back_Donation_Energy_ev -1.193375

PM7_Electrophilicity_ev 2.872204069341154

OPENEYE_Name 2-isopropyl-5-methyl-pyrazine

SMILES c1c(ncc(n1)C(C)C)C

Canonical_SMILES Cc1cnc(cn1)C(C)C

InChI 1/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3

InChI_3D 1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3

AuxInfo 1/0/N:6,7,5,1,2,8,3,4,9,10/E:(1,2)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;s3;;;s4s6s7;d2s3;s1d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;2.1048,2.3701,0;3.0998,.6351,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.5385,2.6188,0;1.856,2.8038,0;1.671,2.1213,0;3.5335,.8839,0;3.3485,.2014,0;2.666,.3864,0;3.036,1.7513,0;

Duplicates ChEBI193643

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193643.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193643.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193643.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	PGTQKVQDZHXLOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
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	1.47
logP	1.9084
PSA	25.78
MR	41.578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.60933
PM7_Total_Energy_ev	-1517.08547
PM7_Electronic_Energy_ev	-8068.30354
PM7_Dipole_Debye	0.31758
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.01
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	185.27
PM7_COSMO_Volue_cubic_ang	185.34
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	10.01
PM7_Energy_Gap_ev	9.547
PM7_Global_Hardness_ev	4.7735
PM7_Global_Softness_ev	0.20948989211270555
PM7_Chemical_Potential_ev	-5.2365
PM7_Electronigativity_ev	5.2365
PM7_Back_Donation_Energy_ev	-1.193375
PM7_Electrophilicity_ev	2.872204069341154
OPENEYE_Name	2-isopropyl-5-methyl-pyrazine
SMILES	c1c(ncc(n1)C(C)C)C
Canonical_SMILES	Cc1cnc(cn1)C(C)C
InChI	1/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3
InChI_3D	1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3
AuxInfo	1/0/N:6,7,5,1,2,8,3,4,9,10/E:(1,2)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;s3;;;s4s6s7;d2s3;s1d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8653,-.5012,0;2.1048,2.3701,0;3.0998,.6351,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4337,1.2538,0;2.1675,-.2506,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.5385,2.6188,0;1.856,2.8038,0;1.671,2.1213,0;3.5335,.8839,0;3.3485,.2014,0;2.666,.3864,0;3.036,1.7513,0;
Duplicates	ChEBI193643
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193643.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193643.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193643.sdf