CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03709_p0 (3996)

Formula C₆H₁₃NO₄

MW 163.17

InChIKey FSVCELGFZIQNCK-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.15

logP -1.6424

PSA 81

MR 37.9474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.4793

PM7_Total_Energy_ev -2279.69745

PM7_Electronic_Energy_ev -11284.62856

PM7_Dipole_Debye 1.83519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev 0.67

PM7_COSMO_Area_square_ang 201.15

PM7_COSMO_Volue_cubic_ang 201.37

PM7_Electron_Affinity_ev -0.67

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 10.168

PM7_Global_Hardness_ev 5.084

PM7_Global_Softness_ev 0.1966955153422502

PM7_Chemical_Potential_ev -4.414

PM7_Electronigativity_ev 4.414

PM7_Back_Donation_Energy_ev -1.271

PM7_Electrophilicity_ev 1.916148308418568

OPENEYE_Name 2-[bis(2-hydroxyethyl)amino]acetic acid

SMILES C(=O)(CN(CCO)CCO)O

Canonical_SMILES OCCN(CC(=O)O)CCO

InChI 1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

AuxInfo 1/1/N:3,4,5,6,2,1,7,10,11,8,9/E:(1,2)(3,4)(8,9)(10,11)/F:3,4,5,6,2,1,7,10,11,9,8/E:(1,2)(3,4)(8,9)/rA:24nCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;;;s3;s4;s2s3s4;d1;s1;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;0,-3.4641,0;-3,-1.7321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;.5,-4.3301,0;-4,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;-3,-2.2321,0;-3,-1.2321,0;-.25,1.299,0;1,-4.3301,0;-4.25,-2.1651,0;

Duplicates DB03709_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03709_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03709_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03709_p0.sdf

Formula	C₆H₁₃NO₄
MW	163.17
InChIKey	FSVCELGFZIQNCK-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.15
logP	-1.6424
PSA	81
MR	37.9474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.4793
PM7_Total_Energy_ev	-2279.69745
PM7_Electronic_Energy_ev	-11284.62856
PM7_Dipole_Debye	1.83519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	0.67
PM7_COSMO_Area_square_ang	201.15
PM7_COSMO_Volue_cubic_ang	201.37
PM7_Electron_Affinity_ev	-0.67
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	10.168
PM7_Global_Hardness_ev	5.084
PM7_Global_Softness_ev	0.1966955153422502
PM7_Chemical_Potential_ev	-4.414
PM7_Electronigativity_ev	4.414
PM7_Back_Donation_Energy_ev	-1.271
PM7_Electrophilicity_ev	1.916148308418568
OPENEYE_Name	2-[bis(2-hydroxyethyl)amino]acetic acid
SMILES	C(=O)(CN(CCO)CCO)O
Canonical_SMILES	OCCN(CC(=O)O)CCO
InChI	1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
AuxInfo	1/1/N:3,4,5,6,2,1,7,10,11,8,9/E:(1,2)(3,4)(8,9)(10,11)/F:3,4,5,6,2,1,7,10,11,9,8/E:(1,2)(3,4)(8,9)/rA:24nCCCCCCNOOOOHHHHHHHHHHHHH/rB:s1;;;s3;s4;s2s3s4;d1;s1;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;-.5,-.866,0;-.5,-2.5981,0;-2,-1.7321,0;0,-3.4641,0;-3,-1.7321,0;-1,-1.7321,0;1,0,0;-.5,.866,0;.5,-4.3301,0;-4,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2,-1.2321,0;-2,-2.2321,0;.433,-3.2141,0;-.433,-3.7141,0;-3,-2.2321,0;-3,-1.2321,0;-.25,1.299,0;1,-4.3301,0;-4.25,-2.1651,0;
Duplicates	DB03709_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03709_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03709_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03709_p0.sdf