CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193620 (106932)

Formula C₇H₁₀N₂

MW 122.17

InChIKey LNIMMWYNSBZESE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

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

logP 1.3474

PSA 25.78

MR 36.771

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.0982

PM7_Total_Energy_ev -1367.06672

PM7_Electronic_Energy_ev -6801.34383

PM7_Dipole_Debye 1.28218

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.016

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 165.57

PM7_COSMO_Volue_cubic_ang 161.54

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 10.016

PM7_Energy_Gap_ev 9.585

PM7_Global_Hardness_ev 4.7925

PM7_Global_Softness_ev 0.20865936358894105

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.198125

PM7_Electrophilicity_ev 2.8466303860198225

OPENEYE_Name 2-ethyl-3-methyl-pyrazine

SMILES c1cnc(c(n1)C)CC

Canonical_SMILES CCc1nccnc1C

InChI 1/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3

InChI_3D 1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3

AuxInfo 1/0/N:6,5,7,1,2,3,4,8,9/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;s3;;s4s6;s1d3;s2d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;3.4697,2.0001,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;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 ChEBI193620

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193620.sdf

Formula	C₇H₁₀N₂
MW	122.17
InChIKey	LNIMMWYNSBZESE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
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
logP	1.3474
PSA	25.78
MR	36.771
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.0982
PM7_Total_Energy_ev	-1367.06672
PM7_Electronic_Energy_ev	-6801.34383
PM7_Dipole_Debye	1.28218
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.016
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	165.57
PM7_COSMO_Volue_cubic_ang	161.54
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	10.016
PM7_Energy_Gap_ev	9.585
PM7_Global_Hardness_ev	4.7925
PM7_Global_Softness_ev	0.20865936358894105
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.198125
PM7_Electrophilicity_ev	2.8466303860198225
OPENEYE_Name	2-ethyl-3-methyl-pyrazine
SMILES	c1cnc(c(n1)C)CC
Canonical_SMILES	CCc1nccnc1C
InChI	1/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
InChI_3D	1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3
AuxInfo	1/0/N:6,5,7,1,2,3,4,8,9/rA:19nCCCCCCCNNHHHHHHHHHH/rB:d1;;s3;s3;;s4s6;s1d3;s2d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;3.4697,2.0001,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;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	ChEBI193620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193620.sdf