CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15620_p7 (5030)

Formula C₄H₉NO₂

MW 103.12

InChIKey YPIGGYHFMKJNKV-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.43

logP -1.3457

PSA 53.91

MR 27.1732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.67063

PM7_Total_Energy_ev -1388.94679

PM7_Electronic_Energy_ev -5608.72087

PM7_Dipole_Debye 12.26153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 145.19

PM7_COSMO_Volue_cubic_ang 132.67

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 2.266448945349952

OPENEYE_Name 2-(ethylammonio)acetate

SMILES C(=O)(C[NH2+]CC)[O-]

Canonical_SMILES CC[NH2+]CC(=O)O

InChI 1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/p+1

AuxInfo 1/1/N:2,4,3,1,5,6,7/E:(6,7)/F:m/E:m/rA:16nCCCCN+OO-HHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;

Duplicates ChEBI15620_p7;ChEBI57440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	YPIGGYHFMKJNKV-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.43
logP	-1.3457
PSA	53.91
MR	27.1732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.67063
PM7_Total_Energy_ev	-1388.94679
PM7_Electronic_Energy_ev	-5608.72087
PM7_Dipole_Debye	12.26153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	145.19
PM7_COSMO_Volue_cubic_ang	132.67
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	2.266448945349952
OPENEYE_Name	2-(ethylammonio)acetate
SMILES	C(=O)(C[NH2+]CC)[O-]
Canonical_SMILES	CC[NH2+]CC(=O)O
InChI	1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/p+1
AuxInfo	1/1/N:2,4,3,1,5,6,7/E:(6,7)/F:m/E:m/rA:16nCCCCN+OO-HHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;
Duplicates	ChEBI15620_p7;ChEBI57440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p7.sdf