CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189186_p7 (103436)

Formula C₆H₁₈N₂O

MW 134.22

InChIKey LTGPFZWZZNUIIK-NQDZYSNNNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -1.9986

PSA 75.51

MR 40.048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 296.52111

PM7_Total_Energy_ev -1632.24044

PM7_Electronic_Energy_ev -8670.81144

PM7_Dipole_Debye 10.4531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.947

PM7_LUMO_Energy_ev -6.502

PM7_COSMO_Area_square_ang 198.43

PM7_COSMO_Volue_cubic_ang 193.73

PM7_Electron_Affinity_ev 6.502

PM7_Ionization_Energy_ev 16.947

PM7_Energy_Gap_ev 10.445

PM7_Global_Hardness_ev 5.2225

PM7_Global_Softness_ev 0.19147917663954045

PM7_Chemical_Potential_ev -11.7245

PM7_Electronigativity_ev 11.7245

PM7_Back_Donation_Energy_ev -1.305625

PM7_Electrophilicity_ev 13.16073721876496

OPENEYE_Name [(5~{S})-5-azaniumyl-6-hydroxy-hexyl]ammonium

SMILES C(CC[NH3+])CC(CO)[NH3+]

Canonical_SMILES OC[C@H](CCCC[NH3+])[NH3+]

InChI 1/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/p+2/fC6H18N2O/h7-8H/q+2

InChI_3D 1S/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/p+2/t6-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:27cCCCCCCN+N+OHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s4;s6;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-3,0,0;-2,0,0;3,0,0;-2,1,0;-4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,.5,0;-1,-.5,0;2,.5,0;2,-.5,0;-3,.5,0;-3,-.5,0;-2,-.5,0;3,.5,0;3.5,0,0;-1.5,1,0;-2.5,1,0;-4.25,.433,0;3,-.5,0;-2,1.5,0;

Duplicates ChEBI189186_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p7.sdf

Formula	C₆H₁₈N₂O
MW	134.22
InChIKey	LTGPFZWZZNUIIK-NQDZYSNNNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-1.9986
PSA	75.51
MR	40.048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	296.52111
PM7_Total_Energy_ev	-1632.24044
PM7_Electronic_Energy_ev	-8670.81144
PM7_Dipole_Debye	10.4531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.947
PM7_LUMO_Energy_ev	-6.502
PM7_COSMO_Area_square_ang	198.43
PM7_COSMO_Volue_cubic_ang	193.73
PM7_Electron_Affinity_ev	6.502
PM7_Ionization_Energy_ev	16.947
PM7_Energy_Gap_ev	10.445
PM7_Global_Hardness_ev	5.2225
PM7_Global_Softness_ev	0.19147917663954045
PM7_Chemical_Potential_ev	-11.7245
PM7_Electronigativity_ev	11.7245
PM7_Back_Donation_Energy_ev	-1.305625
PM7_Electrophilicity_ev	13.16073721876496
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-hydroxy-hexyl]ammonium
SMILES	C(CC[NH3+])CC(CO)[NH3+]
Canonical_SMILES	OC[C@H](CCCC[NH3+])[NH3+]
InChI	1/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/p+2/fC6H18N2O/h7-8H/q+2
InChI_3D	1S/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/p+2/t6-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:27cCCCCCCN+N+OHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s4;s6;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-3,0,0;-2,0,0;3,0,0;-2,1,0;-4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,.5,0;-1,-.5,0;2,.5,0;2,-.5,0;-3,.5,0;-3,-.5,0;-2,-.5,0;3,.5,0;3.5,0,0;-1.5,1,0;-2.5,1,0;-4.25,.433,0;3,-.5,0;-2,1.5,0;
Duplicates	ChEBI189186_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p7.sdf