CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193617_p7 (106929)

Formula C₄H₉NO₃

MW 119.12

InChIKey GNRLUBOJIGSVNT-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP -1.6705

PSA 74.17

MR 28.1639

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.98607

PM7_Total_Energy_ev -1683.91759

PM7_Electronic_Energy_ev -7325.90143

PM7_Dipole_Debye 10.33522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev 0.616

PM7_COSMO_Area_square_ang 144.74

PM7_COSMO_Volue_cubic_ang 141.11

PM7_Electron_Affinity_ev -0.616

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 9.526

PM7_Global_Hardness_ev 4.763

PM7_Global_Softness_ev 0.2099517111064455

PM7_Chemical_Potential_ev -4.147

PM7_Electronigativity_ev 4.147

PM7_Back_Donation_Energy_ev -1.19075

PM7_Electrophilicity_ev 1.8053337182448037

OPENEYE_Name 2-(2-azaniumylethoxy)acetate

SMILES C(=O)(COCC[NH3+])[O-]

Canonical_SMILES [NH3+]CCOCC(=O)O

InChI 1/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)/f/h5H

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

AuxInfo 1/1/N:3,4,2,1,5,6,7,8/E:(6,7)/F:m/E:m/rA:17nCCCCN+OO-OHHHHHHHHH/rB:s1;;s3;s3;d1;s1;s2s4;s2;s2;s3;s3;s4;s4;s5;s5;s5;/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;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;

Duplicates ChEBI193617_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p7.sdf

Formula	C₄H₉NO₃
MW	119.12
InChIKey	GNRLUBOJIGSVNT-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	-1.6705
PSA	74.17
MR	28.1639
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.98607
PM7_Total_Energy_ev	-1683.91759
PM7_Electronic_Energy_ev	-7325.90143
PM7_Dipole_Debye	10.33522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	0.616
PM7_COSMO_Area_square_ang	144.74
PM7_COSMO_Volue_cubic_ang	141.11
PM7_Electron_Affinity_ev	-0.616
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	9.526
PM7_Global_Hardness_ev	4.763
PM7_Global_Softness_ev	0.2099517111064455
PM7_Chemical_Potential_ev	-4.147
PM7_Electronigativity_ev	4.147
PM7_Back_Donation_Energy_ev	-1.19075
PM7_Electrophilicity_ev	1.8053337182448037
OPENEYE_Name	2-(2-azaniumylethoxy)acetate
SMILES	C(=O)(COCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCOCC(=O)O
InChI	1/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)/p+1
AuxInfo	1/1/N:3,4,2,1,5,6,7,8/E:(6,7)/F:m/E:m/rA:17nCCCCN+OO-OHHHHHHHHH/rB:s1;;s3;s3;d1;s1;s2s4;s2;s2;s3;s3;s4;s4;s5;s5;s5;/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;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;
Duplicates	ChEBI193617_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193617_p7.sdf