CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193692 (107003)

Formula C₇H₈N₂

MW 120.15

InChIKey JMKUTMOIKCXELD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

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 1.05

logP 1.5097

PSA 25.78

MR 36.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.45198

PM7_Total_Energy_ev -1339.14647

PM7_Electronic_Energy_ev -6332.99307

PM7_Dipole_Debye 0.90609

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 161.22

PM7_COSMO_Volue_cubic_ang 157.68

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 3.150666394733881

OPENEYE_Name 2-isopropenylpyrazine

SMILES c1cnc(cn1)C(=C)C

Canonical_SMILES CC(=C)c1cnccn1

InChI 1/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3

InChI_3D 1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3

AuxInfo 1/0/N:5,7,1,2,3,6,4,8,9/rA:17nCCCCCCCNNHHHHHHHH/rB:d1;;s3;;s4d5;s6;s1d3;s2d4;s1;s2;s3;s5;s5;s7;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2558,2.8757,0;3.2529,1.8757,0;4.1174,1.3732,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;3.6895,3.1245,0;2.8235,3.127,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;

Duplicates ChEBI193692

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193692.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193692.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193692.sdf

Formula	C₇H₈N₂
MW	120.15
InChIKey	JMKUTMOIKCXELD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
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	1.05
logP	1.5097
PSA	25.78
MR	36.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.45198
PM7_Total_Energy_ev	-1339.14647
PM7_Electronic_Energy_ev	-6332.99307
PM7_Dipole_Debye	0.90609
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	161.22
PM7_COSMO_Volue_cubic_ang	157.68
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	3.150666394733881
OPENEYE_Name	2-isopropenylpyrazine
SMILES	c1cnc(cn1)C(=C)C
Canonical_SMILES	CC(=C)c1cnccn1
InChI	1/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3
InChI_3D	1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3
AuxInfo	1/0/N:5,7,1,2,3,6,4,8,9/rA:17nCCCCCCCNNHHHHHHHH/rB:d1;;s3;;s4d5;s6;s1d3;s2d4;s1;s2;s3;s5;s5;s7;s7;s7;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.2558,2.8757,0;3.2529,1.8757,0;4.1174,1.3732,0;.8674,-.4976,0;.8674,1.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;3.6895,3.1245,0;2.8235,3.127,0;4.3687,1.8055,0;3.8662,.9409,0;4.5497,1.122,0;
Duplicates	ChEBI193692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193692.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193692.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193692.sdf