CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11079_m2_p0 (9025)

Formula C₆H₁₅NO₃

MW 149.19

InChIKey GSEJCLTVZPLZKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -1.7347

PSA 63.93

MR 37.3374

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.16926

PM7_Total_Energy_ev -2011.10195

PM7_Electronic_Energy_ev -10010.39145

PM7_Dipole_Debye 2.11915

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev 1.811

PM7_COSMO_Area_square_ang 198.67

PM7_COSMO_Volue_cubic_ang 195.5

PM7_Electron_Affinity_ev -1.811

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 11.068

PM7_Global_Hardness_ev 5.534

PM7_Global_Softness_ev 0.18070112034694616

PM7_Chemical_Potential_ev -3.723

PM7_Electronigativity_ev 3.723

PM7_Back_Donation_Energy_ev -1.3835

PM7_Electrophilicity_ev 1.2523246295627033

OPENEYE_Name 2-[bis(2-hydroxyethyl)amino]ethanol

SMILES C(CO)N(CCO)CCO

Canonical_SMILES OCCN(CCO)CCO

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(8,9,10)/rA:25nCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;-1.5,-.866,0;-1.5,.866,0;1,0,0;-2,-1.7321,0;-2,1.7321,0;-1,0,0;2,0,0;-2.5,-2.5981,0;-2.5,2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;2.25,.433,0;-2.25,-3.0311,0;-3,2.5981,0;

Duplicates DB11079_m2_p0;DB13747_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p0.sdf

Formula	C₆H₁₅NO₃
MW	149.19
InChIKey	GSEJCLTVZPLZKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-1.7347
PSA	63.93
MR	37.3374
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.16926
PM7_Total_Energy_ev	-2011.10195
PM7_Electronic_Energy_ev	-10010.39145
PM7_Dipole_Debye	2.11915
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	1.811
PM7_COSMO_Area_square_ang	198.67
PM7_COSMO_Volue_cubic_ang	195.5
PM7_Electron_Affinity_ev	-1.811
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	11.068
PM7_Global_Hardness_ev	5.534
PM7_Global_Softness_ev	0.18070112034694616
PM7_Chemical_Potential_ev	-3.723
PM7_Electronigativity_ev	3.723
PM7_Back_Donation_Energy_ev	-1.3835
PM7_Electrophilicity_ev	1.2523246295627033
OPENEYE_Name	2-[bis(2-hydroxyethyl)amino]ethanol
SMILES	C(CO)N(CCO)CCO
Canonical_SMILES	OCCN(CCO)CCO
InChI	1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
InChI_3D	1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(8,9,10)/rA:25nCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;/rC:;-1.5,-.866,0;-1.5,.866,0;1,0,0;-2,-1.7321,0;-2,1.7321,0;-1,0,0;2,0,0;-2.5,-2.5981,0;-2.5,2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;2.25,.433,0;-2.25,-3.0311,0;-3,2.5981,0;
Duplicates	DB11079_m2_p0;DB13747_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11079_m2_p0.sdf