CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13568_m2_p0 (11331)

Formula C₄H₁₁NO₂

MW 105.14

InChIKey ZBCBWPMODOFKDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.94

logP -1.0485

PSA 52.49

MR 26.4673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.55441

PM7_Total_Energy_ev -1416.33726

PM7_Electronic_Energy_ev -5761.634

PM7_Dipole_Debye 2.72794

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev 2.123

PM7_COSMO_Area_square_ang 155.22

PM7_COSMO_Volue_cubic_ang 140.27

PM7_Electron_Affinity_ev -2.123

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 11.541

PM7_Global_Hardness_ev 5.7705

PM7_Global_Softness_ev 0.17329520838748808

PM7_Chemical_Potential_ev -3.6475

PM7_Electronigativity_ev 3.6475

PM7_Back_Donation_Energy_ev -1.442625

PM7_Electrophilicity_ev 1.1527819296421453

OPENEYE_Name 2-(2-hydroxyethylamino)ethanol

SMILES C(CO)NCCO

Canonical_SMILES OCCNCCO

InChI 1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

InChI_3D 1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/rA:18nCCCCNOOHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;/rC:;-1.5,-.866,0;1,0,0;-2,-1.7321,0;-1,0,0;2,0,0;-2.5,-2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.25,.433,0;2.25,.433,0;-2.25,-3.0311,0;

Duplicates DB13568_m2_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p0.sdf

Formula	C₄H₁₁NO₂
MW	105.14
InChIKey	ZBCBWPMODOFKDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.94
logP	-1.0485
PSA	52.49
MR	26.4673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.55441
PM7_Total_Energy_ev	-1416.33726
PM7_Electronic_Energy_ev	-5761.634
PM7_Dipole_Debye	2.72794
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	2.123
PM7_COSMO_Area_square_ang	155.22
PM7_COSMO_Volue_cubic_ang	140.27
PM7_Electron_Affinity_ev	-2.123
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	11.541
PM7_Global_Hardness_ev	5.7705
PM7_Global_Softness_ev	0.17329520838748808
PM7_Chemical_Potential_ev	-3.6475
PM7_Electronigativity_ev	3.6475
PM7_Back_Donation_Energy_ev	-1.442625
PM7_Electrophilicity_ev	1.1527819296421453
OPENEYE_Name	2-(2-hydroxyethylamino)ethanol
SMILES	C(CO)NCCO
Canonical_SMILES	OCCNCCO
InChI	1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
InChI_3D	1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/rA:18nCCCCNOOHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;/rC:;-1.5,-.866,0;1,0,0;-2,-1.7321,0;-1,0,0;2,0,0;-2.5,-2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.25,.433,0;2.25,.433,0;-2.25,-3.0311,0;
Duplicates	DB13568_m2_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m2_p0.sdf