CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194835_p7 (108021)

Formula C₆H₁₂N₃

MW 126.18

InChIKey KDHWOCLBMVSZPG-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 3

Unbranched_Chain 4

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 -0.42

logP -0.4849

PSA 45.46

MR 37.0681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.53662

PM7_Total_Energy_ev -1449.90433

PM7_Electronic_Energy_ev -7310.07561

PM7_Dipole_Debye 20.57478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.189

PM7_LUMO_Energy_ev -4.465

PM7_COSMO_Area_square_ang 176.19

PM7_COSMO_Volue_cubic_ang 170.84

PM7_Electron_Affinity_ev 4.465

PM7_Ionization_Energy_ev 12.189

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -8.327

PM7_Electronigativity_ev 8.327

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 8.977075220093216

OPENEYE_Name 3-imidazol-1-ylpropylammonium

SMILES c1cn(cn1)CCC[NH3+]

Canonical_SMILES [NH3+]CCCn1cncc1

InChI 1/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2/p+1/fC6H12N3/h7H/q+1

InChI_3D 1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2/p+1

AuxInfo 1/1/N:4,6,1,5,2,3,9,7,8/F:m/rA:21nCCCCCCNNN+HHHHHHHHHHHH/rB:d1;;;s4;s4;s1d3;s2s3s5;s6;s1;s2;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;.4946,5.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;-.0054,5.5418,0;.9946,5.5434,0;.4938,6.0426,0;

Duplicates ChEBI194835_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p7.sdf

Formula	C₆H₁₂N₃
MW	126.18
InChIKey	KDHWOCLBMVSZPG-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	3
Unbranched_Chain	4
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	-0.42
logP	-0.4849
PSA	45.46
MR	37.0681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.53662
PM7_Total_Energy_ev	-1449.90433
PM7_Electronic_Energy_ev	-7310.07561
PM7_Dipole_Debye	20.57478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.189
PM7_LUMO_Energy_ev	-4.465
PM7_COSMO_Area_square_ang	176.19
PM7_COSMO_Volue_cubic_ang	170.84
PM7_Electron_Affinity_ev	4.465
PM7_Ionization_Energy_ev	12.189
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-8.327
PM7_Electronigativity_ev	8.327
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	8.977075220093216
OPENEYE_Name	3-imidazol-1-ylpropylammonium
SMILES	c1cn(cn1)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCn1cncc1
InChI	1/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2/p+1/fC6H12N3/h7H/q+1
InChI_3D	1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2/p+1
AuxInfo	1/1/N:4,6,1,5,2,3,9,7,8/F:m/rA:21nCCCCCCNNN+HHHHHHHHHHHH/rB:d1;;;s4;s4;s1d3;s2s3s5;s6;s1;s2;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;.4946,5.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0039,4.5418,0;.9961,4.5434,0;-.0054,5.5418,0;.9946,5.5434,0;.4938,6.0426,0;
Duplicates	ChEBI194835_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194835_p7.sdf