CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192295 (105928)

Formula C₉H₁₄N₂

MW 150.22

InChIKey ARRSOXMGLBJPNV-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 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 1.84

logP 2.0459

PSA 25.78

MR 46.544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.92967

PM7_Total_Energy_ev -1667.19403

PM7_Electronic_Energy_ev -9412.03856

PM7_Dipole_Debye 0.88286

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 204.49

PM7_COSMO_Volue_cubic_ang 206.32

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 9.391

PM7_Global_Hardness_ev 4.6955

PM7_Global_Softness_ev 0.21296986476413587

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.173875

PM7_Electrophilicity_ev 2.674383159407944

OPENEYE_Name 2,5-dimethyl-3-propyl-pyrazine

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

Canonical_SMILES CCCc1nc(C)cnc1C

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

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

AuxInfo 1/0/N:7,5,6,9,8,1,2,3,4,10,11/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s2;s3;;s4;s7s8;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;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;-.4327,-.2506,0;-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 ChEBI192295

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192295.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192295.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192295.sdf

Formula	C₉H₁₄N₂
MW	150.22
InChIKey	ARRSOXMGLBJPNV-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	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	1.84
logP	2.0459
PSA	25.78
MR	46.544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.92967
PM7_Total_Energy_ev	-1667.19403
PM7_Electronic_Energy_ev	-9412.03856
PM7_Dipole_Debye	0.88286
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	204.49
PM7_COSMO_Volue_cubic_ang	206.32
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	9.391
PM7_Global_Hardness_ev	4.6955
PM7_Global_Softness_ev	0.21296986476413587
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.173875
PM7_Electrophilicity_ev	2.674383159407944
OPENEYE_Name	2,5-dimethyl-3-propyl-pyrazine
SMILES	c1c(nc(c(n1)C)CCC)C
Canonical_SMILES	CCCc1nc(C)cnc1C
InChI	1/C9H14N2/c1-4-5-9-8(3)10-6-7(2)11-9/h6H,4-5H2,1-3H3
InChI_3D	1S/C9H14N2/c1-4-5-9-8(3)10-6-7(2)11-9/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:7,5,6,9,8,1,2,3,4,10,11/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s2;s3;;s4;s7s8;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;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;-.4327,-.2506,0;-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	ChEBI192295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192295.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192295.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192295.sdf