CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194868_p7 (108056)

Formula C₅H₁₀N₃

MW 112.15

InChIKey YSEAGFBRAQOCFM-NQFVNCHSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.838

PSA 45.46

MR 32.4201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.25794

PM7_Total_Energy_ev -1300.81579

PM7_Electronic_Energy_ev -6201.25205

PM7_Dipole_Debye 6.27249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.425

PM7_LUMO_Energy_ev -3.485

PM7_COSMO_Area_square_ang 154.26

PM7_COSMO_Volue_cubic_ang 144.57

PM7_Electron_Affinity_ev 3.485

PM7_Ionization_Energy_ev 13.425

PM7_Energy_Gap_ev 9.94

PM7_Global_Hardness_ev 4.97

PM7_Global_Softness_ev 0.2012072434607646

PM7_Chemical_Potential_ev -8.455

PM7_Electronigativity_ev 8.455

PM7_Back_Donation_Energy_ev -1.2425

PM7_Electrophilicity_ev 7.191853621730382

OPENEYE_Name (1-methylimidazol-4-yl)methylammonium

SMILES c1c(ncn1C)C[NH3+]

Canonical_SMILES Cn1cc(nc1)C[NH3+]

InChI 1/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3/p+1/fC5H10N3/h6H/q+1

InChI_3D 1S/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3/p+1

AuxInfo 1/1/N:4,5,1,2,3,8,6,7/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:;d1;;s3;d2s3;s1s2s4;s5;s1;s2;s4;s4;s4;s5;s5;s8;s8;s8;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.1656,-2.9725,0;

Duplicates ChEBI194868_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p7.sdf

Formula	C₅H₁₀N₃
MW	112.15
InChIKey	YSEAGFBRAQOCFM-NQFVNCHSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.838
PSA	45.46
MR	32.4201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.25794
PM7_Total_Energy_ev	-1300.81579
PM7_Electronic_Energy_ev	-6201.25205
PM7_Dipole_Debye	6.27249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.425
PM7_LUMO_Energy_ev	-3.485
PM7_COSMO_Area_square_ang	154.26
PM7_COSMO_Volue_cubic_ang	144.57
PM7_Electron_Affinity_ev	3.485
PM7_Ionization_Energy_ev	13.425
PM7_Energy_Gap_ev	9.94
PM7_Global_Hardness_ev	4.97
PM7_Global_Softness_ev	0.2012072434607646
PM7_Chemical_Potential_ev	-8.455
PM7_Electronigativity_ev	8.455
PM7_Back_Donation_Energy_ev	-1.2425
PM7_Electrophilicity_ev	7.191853621730382
OPENEYE_Name	(1-methylimidazol-4-yl)methylammonium
SMILES	c1c(ncn1C)C[NH3+]
Canonical_SMILES	Cn1cc(nc1)C[NH3+]
InChI	1/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3/p+1/fC5H10N3/h6H/q+1
InChI_3D	1S/C5H9N3/c1-8-3-5(2-6)7-4-8/h3-4H,2,6H2,1H3/p+1
AuxInfo	1/1/N:4,5,1,2,3,8,6,7/F:m/rA:18nCCCCCNNN+HHHHHHHHHH/rB:;d1;;s3;d2s3;s1s2s4;s5;s1;s2;s4;s4;s4;s5;s5;s8;s8;s8;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-.8712,-2.5684,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.1656,-2.9725,0;
Duplicates	ChEBI194868_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194868_p7.sdf