CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193685 (106996)

Formula C₉H₁₄N₂

MW 150.22

InChIKey PSINWXIDJYEXLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

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 1.7

logP 1.9098

PSA 25.78

MR 46.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.78846

PM7_Total_Energy_ev -1667.1448

PM7_Electronic_Energy_ev -9525.35576

PM7_Dipole_Debye 0.79754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 201.93

PM7_COSMO_Volue_cubic_ang 204.69

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 9.411

PM7_Global_Hardness_ev 4.7055

PM7_Global_Softness_ev 0.21251726702794602

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.176375

PM7_Electrophilicity_ev 2.6368443576665603

OPENEYE_Name 2,3-diethyl-5-methyl-pyrazine

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

Canonical_SMILES CCc1nc(C)cnc1CC

InChI 1/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3

InChI_3D 1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3

AuxInfo 1/0/N:6,7,5,8,9,1,2,3,4,10,11/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s2;;;s3s6;s4s7;s1d3;s2d4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;3.4655,-1.0024,0;3.4697,2.0001,0;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;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;2.3495,-.9339,0;2.8507,-.0685,0;2.3535,1.9363,0;2.851,1.0689,0;

Duplicates ChEBI193685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193685.sdf

Formula	C₉H₁₄N₂
MW	150.22
InChIKey	PSINWXIDJYEXLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
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	1.7
logP	1.9098
PSA	25.78
MR	46.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.78846
PM7_Total_Energy_ev	-1667.1448
PM7_Electronic_Energy_ev	-9525.35576
PM7_Dipole_Debye	0.79754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	201.93
PM7_COSMO_Volue_cubic_ang	204.69
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	9.411
PM7_Global_Hardness_ev	4.7055
PM7_Global_Softness_ev	0.21251726702794602
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.176375
PM7_Electrophilicity_ev	2.6368443576665603
OPENEYE_Name	2,3-diethyl-5-methyl-pyrazine
SMILES	c1c(nc(c(n1)CC)CC)C
Canonical_SMILES	CCc1nc(C)cnc1CC
InChI	1/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3
InChI_3D	1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:6,7,5,8,9,1,2,3,4,10,11/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s2;;;s3s6;s4s7;s1d3;s2d4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;3.4655,-1.0024,0;3.4697,2.0001,0;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;3.7161,-.5697,0;3.2149,-1.4351,0;3.8981,-1.253,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;2.3495,-.9339,0;2.8507,-.0685,0;2.3535,1.9363,0;2.851,1.0689,0;
Duplicates	ChEBI193685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193685.sdf