CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29009_p7 (8548)

Formula C₆H₁₂N₃

MW 126.18

InChIKey FHQDWPCFSJMNCT-QSYIFCCJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 3

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 -0.72

logP -0.7955

PSA 45.46

MR 37.2271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.45817

PM7_Total_Energy_ev -1450.60132

PM7_Electronic_Energy_ev -7337.36833

PM7_Dipole_Debye 11.54604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.404

PM7_LUMO_Energy_ev -3.645

PM7_COSMO_Area_square_ang 174.79

PM7_COSMO_Volue_cubic_ang 167.7

PM7_Electron_Affinity_ev 3.645

PM7_Ionization_Energy_ev 12.404

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -8.0245

PM7_Electronigativity_ev 8.0245

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 7.351592676104578

OPENEYE_Name 2-(1-methylimidazol-4-yl)ethylammonium

SMILES c1c(ncn1C)CC[NH3+]

Canonical_SMILES Cn1cc(nc1)CC[NH3+]

InChI 1/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1/fC6H12N3/h7H/q+1

InChI_3D 1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1

AuxInfo 1/1/N:4,5,6,1,2,3,9,7,8/F:m/rA:21nCCCCCCNNN+HHHHHHHHHHHH/rB:;d1;;s3;s5;d2s3;s1s2s4;s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.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;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;

Duplicates ChEBI29009_p7;ChEBI58600

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p7.sdf

Formula	C₆H₁₂N₃
MW	126.18
InChIKey	FHQDWPCFSJMNCT-QSYIFCCJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	3
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	-0.72
logP	-0.7955
PSA	45.46
MR	37.2271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.45817
PM7_Total_Energy_ev	-1450.60132
PM7_Electronic_Energy_ev	-7337.36833
PM7_Dipole_Debye	11.54604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.404
PM7_LUMO_Energy_ev	-3.645
PM7_COSMO_Area_square_ang	174.79
PM7_COSMO_Volue_cubic_ang	167.7
PM7_Electron_Affinity_ev	3.645
PM7_Ionization_Energy_ev	12.404
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-8.0245
PM7_Electronigativity_ev	8.0245
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	7.351592676104578
OPENEYE_Name	2-(1-methylimidazol-4-yl)ethylammonium
SMILES	c1c(ncn1C)CC[NH3+]
Canonical_SMILES	Cn1cc(nc1)CC[NH3+]
InChI	1/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1/fC6H12N3/h7H/q+1
InChI_3D	1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1
AuxInfo	1/1/N:4,5,6,1,2,3,9,7,8/F:m/rA:21nCCCCCCNNN+HHHHHHHHHHHH/rB:;d1;;s3;s5;d2s3;s1s2s4;s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;.8057,1.5907,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-.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;-1.056,-3.671,0;-1.8642,-3.0822,0;-1.7545,-3.7807,0;
Duplicates	ChEBI29009_p7;ChEBI58600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29009_p7.sdf