CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192302 (105936)

Formula C₁₀H₁₆N₂

MW 164.25

InChIKey GEPYSCIASYXPCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

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 2.13

logP 2.3543

PSA 25.78

MR 51.51

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.48311

PM7_Total_Energy_ev -1817.33088

PM7_Electronic_Energy_ev -10905.51047

PM7_Dipole_Debye 0.13604

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 221.32

PM7_COSMO_Volue_cubic_ang 227.61

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 2.4975817474048445

OPENEYE_Name 2,3,5-trimethyl-6-propyl-pyrazine

SMILES c1(c(nc(c(n1)C)CCC)C)C

Canonical_SMILES CCCc1nc(C)c(nc1C)C

InChI 1/C10H16N2/c1-5-6-10-9(4)11-7(2)8(3)12-10/h5-6H2,1-4H3

InChI_3D 1S/C10H16N2/c1-5-6-10-9(4)11-7(2)8(3)12-10/h5-6H2,1-4H3

AuxInfo 1/0/N:8,5,6,7,10,9,1,2,3,4,11,12/rA:28nCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;s3;;s4;s8s9;s1d3;s2d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;2.6001,-.5012,0;2.9722,2.8676,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,-.4976,0;.8674,1.5126,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;2.3535,1.9363,0;2.851,1.0689,0;3.9035,2.2488,0;3.7185,1.5664,0;

Duplicates ChEBI192302

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192302.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192302.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192302.sdf

Formula	C₁₀H₁₆N₂
MW	164.25
InChIKey	GEPYSCIASYXPCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
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	2.13
logP	2.3543
PSA	25.78
MR	51.51
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.48311
PM7_Total_Energy_ev	-1817.33088
PM7_Electronic_Energy_ev	-10905.51047
PM7_Dipole_Debye	0.13604
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	221.32
PM7_COSMO_Volue_cubic_ang	227.61
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	2.4975817474048445
OPENEYE_Name	2,3,5-trimethyl-6-propyl-pyrazine
SMILES	c1(c(nc(c(n1)C)CCC)C)C
Canonical_SMILES	CCCc1nc(C)c(nc1C)C
InChI	1/C10H16N2/c1-5-6-10-9(4)11-7(2)8(3)12-10/h5-6H2,1-4H3
InChI_3D	1S/C10H16N2/c1-5-6-10-9(4)11-7(2)8(3)12-10/h5-6H2,1-4H3
AuxInfo	1/0/N:8,5,6,7,10,9,1,2,3,4,11,12/rA:28nCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;s3;;s4;s8s9;s1d3;s2d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-.8675,1.5026,0;2.6001,-.5012,0;2.9722,2.8676,0;2.6023,1.5026,0;3.4697,2.0001,0;.8674,-.4976,0;.8674,1.5126,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;2.3535,1.9363,0;2.851,1.0689,0;3.9035,2.2488,0;3.7185,1.5664,0;
Duplicates	ChEBI192302
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192302.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192302.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192302.sdf