CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193669_t0 (106982)

Formula C₉H₁₂N₂

MW 148.21

InChIKey GHMVLFIPIFJTOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

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 1.66

logP 1.8219

PSA 25.78

MR 46.07

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.59792

PM7_Total_Energy_ev -1639.33422

PM7_Electronic_Energy_ev -8985.73799

PM7_Dipole_Debye 0.51863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 197.97

PM7_COSMO_Volue_cubic_ang 202.27

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 9.361

PM7_Global_Hardness_ev 4.6805

PM7_Global_Softness_ev 0.21365238756543103

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.170125

PM7_Electrophilicity_ev 2.796557232133319

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

SMILES c1c(nc(c(n1)C)CC=C)C

Canonical_SMILES Cc1ncc(nc1CC=C)C

InChI 1/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4,6H,1,5H2,2-3H3

InChI_3D 1S/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4,6H,1,5H2,2-3H3

AuxInfo 1/0/N:5,7,8,6,9,1,2,3,4,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;;d5;s2;s3;s4s6;s1d3;s2d4;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4726,3.0001,0;3.4697,2.0001,0;-.8675,1.5026,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;3.9064,3.2488,0;3.0403,3.2513,0;3.902,1.7488,0;-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;2.851,1.0689,0;2.3535,1.9363,0;

Duplicates ChEBI193669_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193669_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193669_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193669_t0.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	GHMVLFIPIFJTOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
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	1.66
logP	1.8219
PSA	25.78
MR	46.07
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.59792
PM7_Total_Energy_ev	-1639.33422
PM7_Electronic_Energy_ev	-8985.73799
PM7_Dipole_Debye	0.51863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	197.97
PM7_COSMO_Volue_cubic_ang	202.27
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	9.361
PM7_Global_Hardness_ev	4.6805
PM7_Global_Softness_ev	0.21365238756543103
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.170125
PM7_Electrophilicity_ev	2.796557232133319
OPENEYE_Name	3-allyl-2,5-dimethyl-pyrazine
SMILES	c1c(nc(c(n1)C)CC=C)C
Canonical_SMILES	Cc1ncc(nc1CC=C)C
InChI	1/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4,6H,1,5H2,2-3H3
InChI_3D	1S/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4,6H,1,5H2,2-3H3
AuxInfo	1/0/N:5,7,8,6,9,1,2,3,4,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;;d5;s2;s3;s4s6;s1d3;s2d4;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4726,3.0001,0;3.4697,2.0001,0;-.8675,1.5026,0;2.6001,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;3.9064,3.2488,0;3.0403,3.2513,0;3.902,1.7488,0;-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;2.851,1.0689,0;2.3535,1.9363,0;
Duplicates	ChEBI193669_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193669_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193669_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193669_t0.sdf