CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193617_p0 (106928)

Formula C₄H₉NO₃

MW 119.12

InChIKey GNRLUBOJIGSVNT-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.64

logP -0.2534

PSA 72.55

MR 26.9062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.455

PM7_Total_Energy_ev -1684.61701

PM7_Electronic_Energy_ev -6805.01053

PM7_Dipole_Debye 2.24561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev 0.647

PM7_COSMO_Area_square_ang 160.15

PM7_COSMO_Volue_cubic_ang 145.35

PM7_Electron_Affinity_ev -0.647

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 2.033872243256034

OPENEYE_Name 2-(2-aminoethoxy)acetic acid

SMILES C(=O)(COCCN)O

Canonical_SMILES NCCOCC(=O)O

InChI 1/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)

AuxInfo 1/1/N:3,4,2,1,5,6,7,8/E:(6,7)/F:3,4,2,1,5,7,6,8/rA:17nCCCCNOOOHHHHHHHHH/rB:s1;;s3;s3;d1;s1;s2s4;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3,-4.3301,0;-2.25,-4.7631,0;-.25,1.299,0;

Duplicates ChEBI193617_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p0.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	GNRLUBOJIGSVNT-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.64
logP	-0.2534
PSA	72.55
MR	26.9062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.455
PM7_Total_Energy_ev	-1684.61701
PM7_Electronic_Energy_ev	-6805.01053
PM7_Dipole_Debye	2.24561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	0.647
PM7_COSMO_Area_square_ang	160.15
PM7_COSMO_Volue_cubic_ang	145.35
PM7_Electron_Affinity_ev	-0.647
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	2.033872243256034
OPENEYE_Name	2-(2-aminoethoxy)acetic acid
SMILES	C(=O)(COCCN)O
Canonical_SMILES	NCCOCC(=O)O
InChI	1/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)
AuxInfo	1/1/N:3,4,2,1,5,6,7,8/E:(6,7)/F:3,4,2,1,5,7,6,8/rA:17nCCCCNOOOHHHHHHHHH/rB:s1;;s3;s3;d1;s1;s2s4;s2;s2;s3;s3;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3,-4.3301,0;-2.25,-4.7631,0;-.25,1.299,0;
Duplicates	ChEBI193617_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p0.sdf