CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184982_p7 (99669)

Formula C₆H₁₂N₃

MW 126.18

InChIKey PHSPJQZRQAJPPF-SNQXIASONA-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 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP -0.8546

PSA 45.29

MR 37.2271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.83803

PM7_Total_Energy_ev -1450.28221

PM7_Electronic_Energy_ev -7276.31521

PM7_Dipole_Debye 14.70526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.665

PM7_LUMO_Energy_ev -4.303

PM7_COSMO_Area_square_ang 177.37

PM7_COSMO_Volue_cubic_ang 170.9

PM7_Electron_Affinity_ev 4.303

PM7_Ionization_Energy_ev 12.665

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -8.484

PM7_Electronigativity_ev 8.484

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 8.607779956948098

OPENEYE_Name 2-(1~{H}-imidazol-5-yl)ethyl-methyl-ammonium

SMILES c1c([nH]cn1)CC[NH2+]C

Canonical_SMILES C[NH2+]CCc1cnc[nH]1

InChI 1/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)/p+1/fC6H12N3/h7,9H/q+1

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

AuxInfo 1/1/N:4,5,6,1,2,3,9,7,8/F:m/rA:21nCCCCCCNNN+HHHHHHHHHHHH/rB:;d1;;s3;s5;s1d2;s2s3;s4s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.0057,2.3534,0;-3.3144,1.4023,0;

Duplicates ChEBI184982_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p7.sdf

Formula	C₆H₁₂N₃
MW	126.18
InChIKey	PHSPJQZRQAJPPF-SNQXIASONA-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	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	-0.8546
PSA	45.29
MR	37.2271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.83803
PM7_Total_Energy_ev	-1450.28221
PM7_Electronic_Energy_ev	-7276.31521
PM7_Dipole_Debye	14.70526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.665
PM7_LUMO_Energy_ev	-4.303
PM7_COSMO_Area_square_ang	177.37
PM7_COSMO_Volue_cubic_ang	170.9
PM7_Electron_Affinity_ev	4.303
PM7_Ionization_Energy_ev	12.665
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-8.484
PM7_Electronigativity_ev	8.484
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	8.607779956948098
OPENEYE_Name	2-(1~{H}-imidazol-5-yl)ethyl-methyl-ammonium
SMILES	c1c([nH]cn1)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCc1cnc[nH]1
InChI	1/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)/p+1/fC6H12N3/h7,9H/q+1
InChI_3D	1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)/p+1
AuxInfo	1/1/N:4,5,6,1,2,3,9,7,8/F:m/rA:21nCCCCCCNNN+HHHHHHHHHHHH/rB:;d1;;s3;s5;s1d2;s2s3;s4s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-4.1112,2.1865,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-4.5868,2.3408,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;-3.0057,2.3534,0;-3.3144,1.4023,0;
Duplicates	ChEBI184982_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184982_p7.sdf