CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188577_p7 (102883)

Formula C₆H₁₇N₂O₄

MW 181.21

InChIKey OXDKAXXEUVVJIW-HTBCDXLONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP -4.05

logP -3.6659

PSA 134.58

MR 42.3517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.05956

PM7_Total_Energy_ev -2513.40241

PM7_Electronic_Energy_ev -14896.48304

PM7_Dipole_Debye 6.8454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.69

PM7_LUMO_Energy_ev -3.702

PM7_COSMO_Area_square_ang 196.02

PM7_COSMO_Volue_cubic_ang 216.97

PM7_Electron_Affinity_ev 3.702

PM7_Ionization_Energy_ev 13.69

PM7_Energy_Gap_ev 9.988

PM7_Global_Hardness_ev 4.994

PM7_Global_Softness_ev 0.2002402883460152

PM7_Chemical_Potential_ev -8.696

PM7_Electronigativity_ev 8.696

PM7_Back_Donation_Energy_ev -1.2485

PM7_Electrophilicity_ev 7.571126952342811

OPENEYE_Name [2-amino-3-hydroxy-1,1,2-tris(hydroxymethyl)propyl]ammonium

SMILES C(C(CO)(C(CO)(CO)[NH3+])N)O

Canonical_SMILES OCC(C(CO)(CO)N)(CO)[NH3+]

InChI 1/C6H16N2O4/c7-5(1-9,2-10)6(8,3-11)4-12/h9-12H,1-4,7-8H2/p+1/fC6H17N2O4/h7H/q+1

InChI_3D 1S/C6H16N2O4/c7-5(1-9,2-10)6(8,3-11)4-12/h9-12H,1-4,7-8H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/F:3,4,1,2,6,5,8,7,11,12,9,10/E:(1,2)(3,4)(9,10)(11,12)/rA:29nCCCCCCNN+OOOOHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s8;/rC:;1,-1,0;2,1,0;0,1,0;1,0,0;1,1,0;2,0,0;1,2,0;-1,0,0;1,-2,0;3,1,0;-1,1,0;0,-.5,0;0,.5,0;.5,-1,0;1.5,-1,0;2,.5,0;2,1.5,0;0,1.5,0;0,.5,0;2.25,-.433,0;2.25,.433,0;1.5,2,0;1,2.5,0;-1.25,-.433,0;.567,-2.25,0;3.25,.567,0;-1.25,1.433,0;.5,2,0;

Duplicates ChEBI188577_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p7.sdf

Formula	C₆H₁₇N₂O₄
MW	181.21
InChIKey	OXDKAXXEUVVJIW-HTBCDXLONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	-4.05
logP	-3.6659
PSA	134.58
MR	42.3517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.05956
PM7_Total_Energy_ev	-2513.40241
PM7_Electronic_Energy_ev	-14896.48304
PM7_Dipole_Debye	6.8454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.69
PM7_LUMO_Energy_ev	-3.702
PM7_COSMO_Area_square_ang	196.02
PM7_COSMO_Volue_cubic_ang	216.97
PM7_Electron_Affinity_ev	3.702
PM7_Ionization_Energy_ev	13.69
PM7_Energy_Gap_ev	9.988
PM7_Global_Hardness_ev	4.994
PM7_Global_Softness_ev	0.2002402883460152
PM7_Chemical_Potential_ev	-8.696
PM7_Electronigativity_ev	8.696
PM7_Back_Donation_Energy_ev	-1.2485
PM7_Electrophilicity_ev	7.571126952342811
OPENEYE_Name	[2-amino-3-hydroxy-1,1,2-tris(hydroxymethyl)propyl]ammonium
SMILES	C(C(CO)(C(CO)(CO)[NH3+])N)O
Canonical_SMILES	OCC(C(CO)(CO)N)(CO)[NH3+]
InChI	1/C6H16N2O4/c7-5(1-9,2-10)6(8,3-11)4-12/h9-12H,1-4,7-8H2/p+1/fC6H17N2O4/h7H/q+1
InChI_3D	1S/C6H16N2O4/c7-5(1-9,2-10)6(8,3-11)4-12/h9-12H,1-4,7-8H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/F:3,4,1,2,6,5,8,7,11,12,9,10/E:(1,2)(3,4)(9,10)(11,12)/rA:29nCCCCCCNN+OOOOHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s8;/rC:;1,-1,0;2,1,0;0,1,0;1,0,0;1,1,0;2,0,0;1,2,0;-1,0,0;1,-2,0;3,1,0;-1,1,0;0,-.5,0;0,.5,0;.5,-1,0;1.5,-1,0;2,.5,0;2,1.5,0;0,1.5,0;0,.5,0;2.25,-.433,0;2.25,.433,0;1.5,2,0;1,2.5,0;-1.25,-.433,0;.567,-2.25,0;3.25,.567,0;-1.25,1.433,0;.5,2,0;
Duplicates	ChEBI188577_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188577_p7.sdf