CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193693 (107004)

Formula C₇H₈N₂

MW 120.15

InChIKey JASFBLBUHWKFBZ-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 2

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 1.23

logP 1.428

PSA 25.78

MR 37.089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.06351

PM7_Total_Energy_ev -1339.20846

PM7_Electronic_Energy_ev -6281.23929

PM7_Dipole_Debye 0.41495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 164.54

PM7_COSMO_Volue_cubic_ang 157.54

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -5.2115

PM7_Electronigativity_ev 5.2115

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 3.049941858506457

OPENEYE_Name 2-methyl-5-vinyl-pyrazine

SMILES c1c(ncc(n1)C)C=C

Canonical_SMILES Cc1cnc(cn1)C=C

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

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

AuxInfo 1/0/N:5,7,6,2,1,4,3,9,8/rA:17nCCCCCCCNNHHHHHHHH/rB:;d1;s2;;s3d5;s4;d2s3;s1d4;s1;s2;s5;s5;s6;s7;s7;s7;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.864,-1.5012,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4337,1.2538,0;2.1675,-.2506,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;-1.2987,-.2518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;

Duplicates ChEBI193693

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193693.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193693.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193693.sdf

Formula	C₇H₈N₂
MW	120.15
InChIKey	JASFBLBUHWKFBZ-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	2
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	1.23
logP	1.428
PSA	25.78
MR	37.089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.06351
PM7_Total_Energy_ev	-1339.20846
PM7_Electronic_Energy_ev	-6281.23929
PM7_Dipole_Debye	0.41495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	164.54
PM7_COSMO_Volue_cubic_ang	157.54
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-5.2115
PM7_Electronigativity_ev	5.2115
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	3.049941858506457
OPENEYE_Name	2-methyl-5-vinyl-pyrazine
SMILES	c1c(ncc(n1)C)C=C
Canonical_SMILES	Cc1cnc(cn1)C=C
InChI	1/C7H8N2/c1-3-7-5-8-6(2)4-9-7/h3-5H,1H2,2H3
InChI_3D	1S/C7H8N2/c1-3-7-5-8-6(2)4-9-7/h3-5H,1H2,2H3
AuxInfo	1/0/N:5,7,6,2,1,4,3,9,8/rA:17nCCCCCCCNNHHHHHHHH/rB:;d1;s2;;s3d5;s4;d2s3;s1d4;s1;s2;s5;s5;s6;s7;s7;s7;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.864,-1.5012,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.4337,1.2538,0;2.1675,-.2506,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;-1.2987,-.2518,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;
Duplicates	ChEBI193693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193693.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193693.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193693.sdf