CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194747 (107928)

Formula C₇H₈N₂

MW 120.15

InChIKey DRXOPQFEWDRGKT-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 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.20518

PSA 28.72

MR 35.375

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.86616

PM7_Total_Energy_ev -1339.25838

PM7_Electronic_Energy_ev -6351.68844

PM7_Dipole_Debye 5.09249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev 0.054

PM7_COSMO_Area_square_ang 164.36

PM7_COSMO_Volue_cubic_ang 161.15

PM7_Electron_Affinity_ev -0.054

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 9.308

PM7_Global_Hardness_ev 4.654

PM7_Global_Softness_ev 0.21486892995272883

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -1.1635

PM7_Electrophilicity_ev 2.273313278899871

OPENEYE_Name 1,5-dimethylpyrrole-2-carbonitrile

SMILES C(#N)c1ccc(n1C)C

Canonical_SMILES Cn1c(ccc1C)C#N

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

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

AuxInfo 1/0/N:6,7,3,2,1,5,4,8,9/rA:17nCCCCCCCNNHHHHHHHH/rB:;s2;s1d2;d3;s5;;t1;s4s5s7;s2;s3;s6;s6;s6;s7;s7;s7;/rC:-1.2577,1.2604,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.4993,2.5426,0;-2.2089,1.5691,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;

Duplicates ChEBI194747

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194747.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194747.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194747.sdf

Formula	C₇H₈N₂
MW	120.15
InChIKey	DRXOPQFEWDRGKT-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	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.20518
PSA	28.72
MR	35.375
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.86616
PM7_Total_Energy_ev	-1339.25838
PM7_Electronic_Energy_ev	-6351.68844
PM7_Dipole_Debye	5.09249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	0.054
PM7_COSMO_Area_square_ang	164.36
PM7_COSMO_Volue_cubic_ang	161.15
PM7_Electron_Affinity_ev	-0.054
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	9.308
PM7_Global_Hardness_ev	4.654
PM7_Global_Softness_ev	0.21486892995272883
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-1.1635
PM7_Electrophilicity_ev	2.273313278899871
OPENEYE_Name	1,5-dimethylpyrrole-2-carbonitrile
SMILES	C(#N)c1ccc(n1C)C
Canonical_SMILES	Cn1c(ccc1C)C#N
InChI	1/C7H8N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,1-2H3
InChI_3D	1S/C7H8N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,1-2H3
AuxInfo	1/0/N:6,7,3,2,1,5,4,8,9/rA:17nCCCCCCCNNHHHHHHHH/rB:;s2;s1d2;d3;s5;;t1;s4s5s7;s2;s3;s6;s6;s6;s7;s7;s7;/rC:-1.2577,1.2604,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;.4993,2.5426,0;-2.2089,1.5691,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;
Duplicates	ChEBI194747
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194747.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194747.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194747.sdf