CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192293_t1 (105926)

Formula C₉H₁₂N₂

MW 148.21

InChIKey BNYRAFHQRSHWGQ-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 1

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 1.73

logP 2.1265

PSA 25.78

MR 46.862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.74605

PM7_Total_Energy_ev -1639.5589

PM7_Electronic_Energy_ev -8832.34132

PM7_Dipole_Debye 1.50174

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 201.33

PM7_COSMO_Volue_cubic_ang 200.97

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.732827321366931

OPENEYE_Name 2,3-dimethyl-5-[(~{E})-prop-1-enyl]pyrazine

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

Canonical_SMILES C/C=C/c1cnc(c(n1)C)C

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

InChI_3D 1S/C9H12N2/c1-4-5-9-6-10-7(2)8(3)11-9/h4-6H,1-3H3/b5-4+

AuxInfo 1/0/N:5,7,8,6,9,1,3,4,2,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;;s5;s3;s4;s2w6;s1d3;s2d4;s1;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.5995,1.4976,0;-1.732,1.0001,0;2.6001,-.5012,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-2.8483,1.0639,0;-3.0332,1.7463,0;-2.3508,1.9313,0;-1.7306,.5001,0;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;-.8689,2.0026,0;

Duplicates ChEBI192293_t1;ChEBI193673

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t1.sdf

Formula	C₉H₁₂N₂
MW	148.21
InChIKey	BNYRAFHQRSHWGQ-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	1
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	1.73
logP	2.1265
PSA	25.78
MR	46.862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.74605
PM7_Total_Energy_ev	-1639.5589
PM7_Electronic_Energy_ev	-8832.34132
PM7_Dipole_Debye	1.50174
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	201.33
PM7_COSMO_Volue_cubic_ang	200.97
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.732827321366931
OPENEYE_Name	2,3-dimethyl-5-[(~{E})-prop-1-enyl]pyrazine
SMILES	c1c(nc(c(n1)C)C)C=CC
Canonical_SMILES	C/C=C/c1cnc(c(n1)C)C
InChI	1/C9H12N2/c1-4-5-9-6-10-7(2)8(3)11-9/h4-6H,1-3H3
InChI_3D	1S/C9H12N2/c1-4-5-9-6-10-7(2)8(3)11-9/h4-6H,1-3H3/b5-4+
AuxInfo	1/0/N:5,7,8,6,9,1,3,4,2,10,11/rA:23nCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;;s5;s3;s4;s2w6;s1d3;s2d4;s1;s5;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.5995,1.4976,0;-1.732,1.0001,0;2.6001,-.5012,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-2.8483,1.0639,0;-3.0332,1.7463,0;-2.3508,1.9313,0;-1.7306,.5001,0;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;-.8689,2.0026,0;
Duplicates	ChEBI192293_t1;ChEBI193673
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192293_t1.sdf