CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193646 (106959)

Formula C₈H₁₂N₂

MW 136.2

InChIKey XAWKNALRUSOTOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

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 1.55

logP 1.7375

PSA 25.78

MR 41.578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.86182

PM7_Total_Energy_ev -1517.03312

PM7_Electronic_Energy_ev -8028.20669

PM7_Dipole_Debye 1.30831

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 185.18

PM7_COSMO_Volue_cubic_ang 184.45

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 2.852033834586466

OPENEYE_Name 2-methyl-3-propyl-pyrazine

SMILES c1cnc(c(n1)C)CCC

Canonical_SMILES Cc1nccnc1CCC

InChI 1/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3

AuxInfo 1/0/N:6,5,8,7,1,2,3,4,9,10/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s3;;s4;s6s7;s1d3;s2d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;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;-.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;2.3535,1.9363,0;2.851,1.0689,0;3.9035,2.2488,0;3.7185,1.5664,0;

Duplicates ChEBI193646

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193646.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	XAWKNALRUSOTOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
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	1.55
logP	1.7375
PSA	25.78
MR	41.578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.86182
PM7_Total_Energy_ev	-1517.03312
PM7_Electronic_Energy_ev	-8028.20669
PM7_Dipole_Debye	1.30831
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	185.18
PM7_COSMO_Volue_cubic_ang	184.45
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	2.852033834586466
OPENEYE_Name	2-methyl-3-propyl-pyrazine
SMILES	c1cnc(c(n1)C)CCC
Canonical_SMILES	Cc1nccnc1CCC
InChI	1/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3
AuxInfo	1/0/N:6,5,8,7,1,2,3,4,9,10/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s3;;s4;s6s7;s1d3;s2d4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;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;-.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;2.3535,1.9363,0;2.851,1.0689,0;3.9035,2.2488,0;3.7185,1.5664,0;
Duplicates	ChEBI193646
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193646.sdf