CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193684 (106995)

Formula C₉H₁₄N₂

MW 150.22

InChIKey RHCYSZMTNWMCOO-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 6.89464

PM7_Total_Energy_ev -1667.24539

PM7_Electronic_Energy_ev -9348.98044

PM7_Dipole_Debye 0.82566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 205.33

PM7_COSMO_Volue_cubic_ang 206.57

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 9.413

PM7_Global_Hardness_ev 4.7065

PM7_Global_Softness_ev 0.21247211303516414

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.176625

PM7_Electrophilicity_ev 2.6937490969935194

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

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

Canonical_SMILES CCCc1cnc(c(n1)C)C

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

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

AuxInfo 1/0/N:7,5,6,9,8,1,3,4,2,10,11/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s3;s4;;s2;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;2.6001,-.5012,0;2.6023,1.5026,0;-1.8625,-.2323,0;-.8675,1.5026,0;-1.365,.6351,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.2962,.0164,0;-1.4287,-.4811,0;-2.1112,-.6661,0;-.6187,1.9363,0;-1.3012,1.7513,0;-.9312,.3864,0;-1.7987,.8839,0;

Duplicates ChEBI193684

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193684.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193684.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193684.sdf

Formula	C₉H₁₄N₂
MW	150.22
InChIKey	RHCYSZMTNWMCOO-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	6.89464
PM7_Total_Energy_ev	-1667.24539
PM7_Electronic_Energy_ev	-9348.98044
PM7_Dipole_Debye	0.82566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	205.33
PM7_COSMO_Volue_cubic_ang	206.57
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	9.413
PM7_Global_Hardness_ev	4.7065
PM7_Global_Softness_ev	0.21247211303516414
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.176625
PM7_Electrophilicity_ev	2.6937490969935194
OPENEYE_Name	2,3-dimethyl-5-propyl-pyrazine
SMILES	c1c(nc(c(n1)C)C)CCC
Canonical_SMILES	CCCc1cnc(c(n1)C)C
InChI	1/C9H14N2/c1-4-5-9-6-10-7(2)8(3)11-9/h6H,4-5H2,1-3H3
InChI_3D	1S/C9H14N2/c1-4-5-9-6-10-7(2)8(3)11-9/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:7,5,6,9,8,1,3,4,2,10,11/rA:25nCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;s3;s3;s4;;s2;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;2.6001,-.5012,0;2.6023,1.5026,0;-1.8625,-.2323,0;-.8675,1.5026,0;-1.365,.6351,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-2.2962,.0164,0;-1.4287,-.4811,0;-2.1112,-.6661,0;-.6187,1.9363,0;-1.3012,1.7513,0;-.9312,.3864,0;-1.7987,.8839,0;
Duplicates	ChEBI193684
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193684.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193684.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193684.sdf