CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189324_p7 (103573)

Formula C₆H₁₈N₂O₂

MW 150.22

InChIKey IWBOPFCKHIJFMS-HWDDMHHINA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP -2.4966

PSA 73.74

MR 41.0562

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 269.759

PM7_Total_Energy_ev -1926.92238

PM7_Electronic_Energy_ev -9987.18393

PM7_Dipole_Debye 5.19461

PM7_Point_Group C2

PM7_HOMO_Energy_ev -16.043

PM7_LUMO_Energy_ev -6.02

PM7_COSMO_Area_square_ang 218.2

PM7_COSMO_Volue_cubic_ang 204.17

PM7_Electron_Affinity_ev 6.02

PM7_Ionization_Energy_ev 16.043

PM7_Energy_Gap_ev 10.023

PM7_Global_Hardness_ev 5.0115

PM7_Global_Softness_ev 0.199541055572184

PM7_Chemical_Potential_ev -11.0315

PM7_Electronigativity_ev 11.0315

PM7_Back_Donation_Energy_ev -1.252875

PM7_Electrophilicity_ev 12.141473835179088

OPENEYE_Name 2-[2-(2-azaniumylethoxy)ethoxy]ethylammonium

SMILES C(COCCOCC[NH3+])[NH3+]

Canonical_SMILES [NH3+]CCOCCOCC[NH3+]

InChI 1/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2/p+2/fC6H18N2O2/h7-8H/q+2

InChI_3D 1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:28nCCCCCCN+N+OOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;s3s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;7,0,0;1,0,0;6,0,0;3,0,0;4,0,0;-1,0,0;8,0,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;7,.5,0;7,-.5,0;1,.5,0;1,-.5,0;6,-.5,0;6,.5,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;-1,.5,0;-1.5,0,0;8,-.5,0;8,.5,0;-1,-.5,0;8.5,0,0;

Duplicates ChEBI189324_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p7.sdf

Formula	C₆H₁₈N₂O₂
MW	150.22
InChIKey	IWBOPFCKHIJFMS-HWDDMHHINA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	-2.4966
PSA	73.74
MR	41.0562
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	269.759
PM7_Total_Energy_ev	-1926.92238
PM7_Electronic_Energy_ev	-9987.18393
PM7_Dipole_Debye	5.19461
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-16.043
PM7_LUMO_Energy_ev	-6.02
PM7_COSMO_Area_square_ang	218.2
PM7_COSMO_Volue_cubic_ang	204.17
PM7_Electron_Affinity_ev	6.02
PM7_Ionization_Energy_ev	16.043
PM7_Energy_Gap_ev	10.023
PM7_Global_Hardness_ev	5.0115
PM7_Global_Softness_ev	0.199541055572184
PM7_Chemical_Potential_ev	-11.0315
PM7_Electronigativity_ev	11.0315
PM7_Back_Donation_Energy_ev	-1.252875
PM7_Electrophilicity_ev	12.141473835179088
OPENEYE_Name	2-[2-(2-azaniumylethoxy)ethoxy]ethylammonium
SMILES	C(COCCOCC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCOCCOCC[NH3+]
InChI	1/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2/p+2/fC6H18N2O2/h7-8H/q+2
InChI_3D	1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:28nCCCCCCN+N+OOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;s3s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;7,0,0;1,0,0;6,0,0;3,0,0;4,0,0;-1,0,0;8,0,0;2,0,0;5,0,0;0,-.5,0;0,.5,0;7,.5,0;7,-.5,0;1,.5,0;1,-.5,0;6,-.5,0;6,.5,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;-1,.5,0;-1.5,0,0;8,-.5,0;8,.5,0;-1,-.5,0;8.5,0,0;
Duplicates	ChEBI189324_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189324_p7.sdf