CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193642 (106955)

Formula C₈H₁₂N₂

MW 136.2

InChIKey WAVOLMBVDCRBGR-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 2

Unbranched_Chain 2

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 1.41

logP 1.6014

PSA 25.78

MR 41.578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.83424

PM7_Total_Energy_ev -1517.07977

PM7_Electronic_Energy_ev -7988.00142

PM7_Dipole_Debye 0.35584

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 187.28

PM7_COSMO_Volue_cubic_ang 185.44

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -5.2485

PM7_Electronigativity_ev 5.2485

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 2.8781477640789888

OPENEYE_Name 2,5-diethylpyrazine

SMILES c1c(ncc(n1)CC)CC

Canonical_SMILES CCc1ncc(nc1)CC

InChI 1/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3

AuxInfo 1/0/N:5,6,7,8,1,2,3,4,10,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;;;s3s5;s4s6;s1d4;d2s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3641,-1.3665,0;3.4697,2.0001,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;.8674,-.4976,0;-.4337,1.2538,0;2.1675,-.2506,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;-1.1159,-.0685,0;-1.298,-.7518,0;2.3535,1.9363,0;2.851,1.0689,0;

Duplicates ChEBI193642

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193642.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	WAVOLMBVDCRBGR-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	2
Unbranched_Chain	2
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	1.41
logP	1.6014
PSA	25.78
MR	41.578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.83424
PM7_Total_Energy_ev	-1517.07977
PM7_Electronic_Energy_ev	-7988.00142
PM7_Dipole_Debye	0.35584
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	187.28
PM7_COSMO_Volue_cubic_ang	185.44
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-5.2485
PM7_Electronigativity_ev	5.2485
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	2.8781477640789888
OPENEYE_Name	2,5-diethylpyrazine
SMILES	c1c(ncc(n1)CC)CC
Canonical_SMILES	CCc1ncc(nc1)CC
InChI	1/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3
AuxInfo	1/0/N:5,6,7,8,1,2,3,4,10,9/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;;;s3s5;s4s6;s1d4;d2s3;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3641,-1.3665,0;3.4697,2.0001,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;.8674,-.4976,0;-.4337,1.2538,0;2.1675,-.2506,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;-1.1159,-.0685,0;-1.298,-.7518,0;2.3535,1.9363,0;2.851,1.0689,0;
Duplicates	ChEBI193642
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193642.sdf