CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41250_p7 (13009)

Formula C₈H₂₀NO₅

MW 210.25

InChIKey OWMVSZAMULFTJU-NOXCXKIVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -3.74

logP -4.4284

PSA 105.59

MR 50.5707

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.94696

PM7_Total_Energy_ev -2908.74231

PM7_Electronic_Energy_ev -18593.38724

PM7_Dipole_Debye 1.59646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.268

PM7_LUMO_Energy_ev -3.663

PM7_COSMO_Area_square_ang 226.98

PM7_COSMO_Volue_cubic_ang 260.56

PM7_Electron_Affinity_ev 3.663

PM7_Ionization_Energy_ev 14.268

PM7_Energy_Gap_ev 10.605

PM7_Global_Hardness_ev 5.3025

PM7_Global_Softness_ev 0.1885902876001886

PM7_Chemical_Potential_ev -8.9655

PM7_Electronigativity_ev 8.9655

PM7_Back_Donation_Energy_ev -1.325625

PM7_Electrophilicity_ev 7.579461598302688

OPENEYE_Name [2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-bis(2-hydroxyethyl)ammonium

SMILES C(CO)[NH+](CCO)C(CO)(CO)CO

Canonical_SMILES OCC[NH+](C(CO)(CO)CO)CCO

InChI 1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2/p+1/fC8H20NO5/h9H/q+1

InChI_3D 1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6,7)(10,11)(12,13,14)/F:m/E:m/rA:34nCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s5s6s7;s1s2s8;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s9;/rC:;-1,1,0;1,0,0;-1,2,0;-1,-2,0;0,-1,0;-2,-1,0;-1,-1,0;-1,0,0;2,0,0;-1,3,0;-1,-3,0;1,-1,0;-3,-1,0;0,-.5,0;0,.5,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-1.5,2,0;-.5,2,0;-1.5,-2,0;-.5,-2,0;0,-1.5,0;0,-.5,0;-2,-.5,0;-2,-1.5,0;2.25,.433,0;-1.433,3.25,0;-1.433,-3.25,0;1.25,-1.433,0;-3.25,-.567,0;-1.5,0,0;

Duplicates ChEBI41250_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p7.sdf

Formula	C₈H₂₀NO₅
MW	210.25
InChIKey	OWMVSZAMULFTJU-NOXCXKIVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-3.74
logP	-4.4284
PSA	105.59
MR	50.5707
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.94696
PM7_Total_Energy_ev	-2908.74231
PM7_Electronic_Energy_ev	-18593.38724
PM7_Dipole_Debye	1.59646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.268
PM7_LUMO_Energy_ev	-3.663
PM7_COSMO_Area_square_ang	226.98
PM7_COSMO_Volue_cubic_ang	260.56
PM7_Electron_Affinity_ev	3.663
PM7_Ionization_Energy_ev	14.268
PM7_Energy_Gap_ev	10.605
PM7_Global_Hardness_ev	5.3025
PM7_Global_Softness_ev	0.1885902876001886
PM7_Chemical_Potential_ev	-8.9655
PM7_Electronigativity_ev	8.9655
PM7_Back_Donation_Energy_ev	-1.325625
PM7_Electrophilicity_ev	7.579461598302688
OPENEYE_Name	[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-bis(2-hydroxyethyl)ammonium
SMILES	C(CO)[NH+](CCO)C(CO)(CO)CO
Canonical_SMILES	OCC[NH+](C(CO)(CO)CO)CCO
InChI	1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2/p+1/fC8H20NO5/h9H/q+1
InChI_3D	1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6,7)(10,11)(12,13,14)/F:m/E:m/rA:34nCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s5s6s7;s1s2s8;s3;s4;s5;s6;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s9;/rC:;-1,1,0;1,0,0;-1,2,0;-1,-2,0;0,-1,0;-2,-1,0;-1,-1,0;-1,0,0;2,0,0;-1,3,0;-1,-3,0;1,-1,0;-3,-1,0;0,-.5,0;0,.5,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-1.5,2,0;-.5,2,0;-1.5,-2,0;-.5,-2,0;0,-1.5,0;0,-.5,0;-2,-.5,0;-2,-1.5,0;2.25,.433,0;-1.433,3.25,0;-1.433,-3.25,0;1.25,-1.433,0;-3.25,-.567,0;-1.5,0,0;
Duplicates	ChEBI41250_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041250-0000041499/ChEBI41250_p7.sdf