CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186753 (101248)

Formula C₉H₁₂N₂

MW 148.21

InChIKey YSQNQOKRWIKETP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

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 1.94

logP 1.9904

PSA 25.78

MR 46.862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.30482

PM7_Total_Energy_ev -1639.2579

PM7_Electronic_Energy_ev -9013.17391

PM7_Dipole_Debye 0.50377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 198.38

PM7_COSMO_Volue_cubic_ang 199.81

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -5.005

PM7_Electronigativity_ev 5.005

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.848535933591085

OPENEYE_Name 3-ethyl-5-methyl-2-vinyl-pyrazine

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

Canonical_SMILES CCc1nc(C)cnc1C=C

InChI 1/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3

InChI_3D 1S/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3

AuxInfo 1/0/N:5,8,7,6,9,1,3,2,4,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;;s2d5;s3;;s4s8;s1d2;s3d4;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5987,-1.5012,0;2.6001,-.5012,0;-.8675,1.5026,0;3.4697,2.0001,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1654,-1.7506,0;3.0314,-1.7518,0;3.0335,-.2518,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;2.3535,1.9363,0;2.851,1.0689,0;

Duplicates ChEBI186753

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186753.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	YSQNQOKRWIKETP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
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	1.94
logP	1.9904
PSA	25.78
MR	46.862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.30482
PM7_Total_Energy_ev	-1639.2579
PM7_Electronic_Energy_ev	-9013.17391
PM7_Dipole_Debye	0.50377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	198.38
PM7_COSMO_Volue_cubic_ang	199.81
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-5.005
PM7_Electronigativity_ev	5.005
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.848535933591085
OPENEYE_Name	3-ethyl-5-methyl-2-vinyl-pyrazine
SMILES	c1c(nc(c(n1)C=C)CC)C
Canonical_SMILES	CCc1nc(C)cnc1C=C
InChI	1/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3
InChI_3D	1S/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3
AuxInfo	1/0/N:5,8,7,6,9,1,3,2,4,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;;s2d5;s3;;s4s8;s1d2;s3d4;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5987,-1.5012,0;2.6001,-.5012,0;-.8675,1.5026,0;3.4697,2.0001,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.1654,-1.7506,0;3.0314,-1.7518,0;3.0335,-.2518,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.221,2.4338,0;3.7185,1.5664,0;3.9035,2.2488,0;2.3535,1.9363,0;2.851,1.0689,0;
Duplicates	ChEBI186753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186753.sdf