CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193682 (106993)

Formula C₉H₁₄N₂

MW 150.22

InChIKey ZHMIODDNZRIENW-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 1

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 1.86

logP 1.9835

PSA 25.78

MR 46.385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.15535

PM7_Total_Energy_ev -1667.04186

PM7_Electronic_Energy_ev -9566.86373

PM7_Dipole_Debye 1.35686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 198.01

PM7_COSMO_Volue_cubic_ang 208.97

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.841076852722902

OPENEYE_Name 2-isobutyl-3-methyl-pyrazine

SMILES c1cnc(c(n1)C)CC(C)C

Canonical_SMILES CC(Cc1nccnc1C)C

InChI 1/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3

InChI_3D 1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3

AuxInfo 1/0/N:6,7,5,1,2,8,9,3,4,10,11/E:(1,2)/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s3;;;s4;s6s7s8;s1d3;s2d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;2.9722,2.8676,0;4.3372,2.4976,0;2.6023,1.5026,0;3.4697,2.0001,0;.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;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;4.0885,2.9313,0;4.5859,2.0639,0;4.7709,2.7463,0;2.3535,1.9363,0;2.851,1.0689,0;3.7185,1.5664,0;

Duplicates ChEBI193682

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193682.sdf

Formula	C₉H₁₄N₂
MW	150.22
InChIKey	ZHMIODDNZRIENW-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	1
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	1.86
logP	1.9835
PSA	25.78
MR	46.385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.15535
PM7_Total_Energy_ev	-1667.04186
PM7_Electronic_Energy_ev	-9566.86373
PM7_Dipole_Debye	1.35686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	198.01
PM7_COSMO_Volue_cubic_ang	208.97
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.841076852722902
OPENEYE_Name	2-isobutyl-3-methyl-pyrazine
SMILES	c1cnc(c(n1)C)CC(C)C
Canonical_SMILES	CC(Cc1nccnc1C)C
InChI	1/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3
InChI_3D	1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3
AuxInfo	1/0/N:6,7,5,1,2,8,9,3,4,10,11/E:(1,2)/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s3;;;s4;s6s7s8;s1d3;s2d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;2.9722,2.8676,0;4.3372,2.4976,0;2.6023,1.5026,0;3.4697,2.0001,0;.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;2.5385,2.6188,0;3.406,3.1163,0;2.7235,3.3013,0;4.0885,2.9313,0;4.5859,2.0639,0;4.7709,2.7463,0;2.3535,1.9363,0;2.851,1.0689,0;3.7185,1.5664,0;
Duplicates	ChEBI193682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193682.sdf