CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11079_m2_p7 (9026)

Formula C₆H₁₆NO₃

MW 150.2

InChIKey GSEJCLTVZPLZKY-ADELPXGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -3.1518

PSA 65.13

MR 38.5951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.60402

PM7_Total_Energy_ev -2017.92984

PM7_Electronic_Energy_ev -10303.2689

PM7_Dipole_Debye 2.23783

PM7_Point_Group C3

PM7_HOMO_Energy_ev -14.657

PM7_LUMO_Energy_ev -4.54

PM7_COSMO_Area_square_ang 202.07

PM7_COSMO_Volue_cubic_ang 200.32

PM7_Electron_Affinity_ev 4.54

PM7_Ionization_Energy_ev 14.657

PM7_Energy_Gap_ev 10.117

PM7_Global_Hardness_ev 5.0585

PM7_Global_Softness_ev 0.19768706138183256

PM7_Chemical_Potential_ev -9.5985

PM7_Electronigativity_ev 9.5985

PM7_Back_Donation_Energy_ev -1.264625

PM7_Electrophilicity_ev 9.10657331718889

OPENEYE_Name tris(2-hydroxyethyl)ammonium

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

Canonical_SMILES OCC[NH+](CCO)CCO

InChI 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1/fC6H16NO3/h7H/q+1

InChI_3D 1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(8,9,10)/F:m/E:m/rA:26nCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s7;/rC:;-1,-1,0;-1,1,0;1,0,0;-1,-2,0;-1,2,0;-1,0,0;2,0,0;-1,-3,0;-1,3,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;2.25,.433,0;-.567,-3.25,0;-1.433,3.25,0;-1.5,0,0;

Duplicates DB11079_m2_p7;DB13747_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p7.sdf

Formula	C₆H₁₆NO₃
MW	150.2
InChIKey	GSEJCLTVZPLZKY-ADELPXGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-3.1518
PSA	65.13
MR	38.5951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.60402
PM7_Total_Energy_ev	-2017.92984
PM7_Electronic_Energy_ev	-10303.2689
PM7_Dipole_Debye	2.23783
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-14.657
PM7_LUMO_Energy_ev	-4.54
PM7_COSMO_Area_square_ang	202.07
PM7_COSMO_Volue_cubic_ang	200.32
PM7_Electron_Affinity_ev	4.54
PM7_Ionization_Energy_ev	14.657
PM7_Energy_Gap_ev	10.117
PM7_Global_Hardness_ev	5.0585
PM7_Global_Softness_ev	0.19768706138183256
PM7_Chemical_Potential_ev	-9.5985
PM7_Electronigativity_ev	9.5985
PM7_Back_Donation_Energy_ev	-1.264625
PM7_Electrophilicity_ev	9.10657331718889
OPENEYE_Name	tris(2-hydroxyethyl)ammonium
SMILES	C(CO)[NH+](CCO)CCO
Canonical_SMILES	OCC[NH+](CCO)CCO
InChI	1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1/fC6H16NO3/h7H/q+1
InChI_3D	1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(8,9,10)/F:m/E:m/rA:26nCCCCCCN+OOOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s7;/rC:;-1,-1,0;-1,1,0;1,0,0;-1,-2,0;-1,2,0;-1,0,0;2,0,0;-1,-3,0;-1,3,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;2.25,.433,0;-.567,-3.25,0;-1.433,3.25,0;-1.5,0,0;
Duplicates	DB11079_m2_p7;DB13747_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p7.sdf