CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193644 (106957)

Formula C₈H₁₂N₂

MW 136.2

InChIKey DAOYAWODBHNYDA-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 3

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 1.55

logP 1.7375

PSA 25.78

MR 41.578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.49441

PM7_Total_Energy_ev -1517.10067

PM7_Electronic_Energy_ev -7916.06941

PM7_Dipole_Debye 0.19969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.023

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 188.47

PM7_COSMO_Volue_cubic_ang 184.75

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 10.023

PM7_Energy_Gap_ev 9.528

PM7_Global_Hardness_ev 4.764

PM7_Global_Softness_ev 0.20990764063811923

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.191

PM7_Electrophilicity_ev 2.9027163098236777

OPENEYE_Name 2-methyl-5-propyl-pyrazine

SMILES c1c(ncc(n1)CCC)C

Canonical_SMILES CCCc1cnc(cn1)C

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

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

AuxInfo 1/0/N:6,5,8,7,1,2,3,4,9,10/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;s3;;s4;s6s7;d2s3;s1d4;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;-.8653,-.5012,0;3.5973,-.2323,0;2.6023,1.5026,0;3.0998,.6351,0;.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;4.031,.0164,0;3.1635,-.4811,0;3.846,-.6661,0;2.3535,1.9363,0;3.036,1.7513,0;2.666,.3864,0;3.5335,.8839,0;

Duplicates ChEBI193644

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193644.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	DAOYAWODBHNYDA-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	3
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	1.55
logP	1.7375
PSA	25.78
MR	41.578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.49441
PM7_Total_Energy_ev	-1517.10067
PM7_Electronic_Energy_ev	-7916.06941
PM7_Dipole_Debye	0.19969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.023
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	188.47
PM7_COSMO_Volue_cubic_ang	184.75
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	10.023
PM7_Energy_Gap_ev	9.528
PM7_Global_Hardness_ev	4.764
PM7_Global_Softness_ev	0.20990764063811923
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.191
PM7_Electrophilicity_ev	2.9027163098236777
OPENEYE_Name	2-methyl-5-propyl-pyrazine
SMILES	c1c(ncc(n1)CCC)C
Canonical_SMILES	CCCc1cnc(cn1)C
InChI	1/C8H12N2/c1-3-4-8-6-9-7(2)5-10-8/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C8H12N2/c1-3-4-8-6-9-7(2)5-10-8/h5-6H,3-4H2,1-2H3
AuxInfo	1/0/N:6,5,8,7,1,2,3,4,9,10/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;s3;;s4;s6s7;d2s3;s1d4;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;-.8653,-.5012,0;3.5973,-.2323,0;2.6023,1.5026,0;3.0998,.6351,0;.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;4.031,.0164,0;3.1635,-.4811,0;3.846,-.6661,0;2.3535,1.9363,0;3.036,1.7513,0;2.666,.3864,0;3.5335,.8839,0;
Duplicates	ChEBI193644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193644.sdf