CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15620_p0 (5029)

Formula C₄H₉NO₂

MW 103.12

InChIKey YPIGGYHFMKJNKV-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.14

logP 0.0714

PSA 49.33

MR 25.9155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.11154

PM7_Total_Energy_ev -1389.92269

PM7_Electronic_Energy_ev -5536.61549

PM7_Dipole_Debye 2.74126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev 0.657

PM7_COSMO_Area_square_ang 146.89

PM7_COSMO_Volue_cubic_ang 133.07

PM7_Electron_Affinity_ev -0.657

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 1.9158988489279716

OPENEYE_Name 2-(ethylamino)acetic acid

SMILES C(=O)(CNCC)O

Canonical_SMILES CCNCC(=O)O

InChI 1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/f/h6H

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

AuxInfo 1/1/N:2,4,3,1,5,6,7/E:(6,7)/F:2,4,3,1,5,7,6/rA:16nCCCCNOOHHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s7;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,1.299,0;

Duplicates ChEBI15620_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	YPIGGYHFMKJNKV-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.14
logP	0.0714
PSA	49.33
MR	25.9155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.11154
PM7_Total_Energy_ev	-1389.92269
PM7_Electronic_Energy_ev	-5536.61549
PM7_Dipole_Debye	2.74126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	0.657
PM7_COSMO_Area_square_ang	146.89
PM7_COSMO_Volue_cubic_ang	133.07
PM7_Electron_Affinity_ev	-0.657
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	1.9158988489279716
OPENEYE_Name	2-(ethylamino)acetic acid
SMILES	C(=O)(CNCC)O
Canonical_SMILES	CCNCC(=O)O
InChI	1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
AuxInfo	1/1/N:2,4,3,1,5,6,7/E:(6,7)/F:2,4,3,1,5,7,6/rA:16nCCCCNOOHHHHHHHHH/rB:;s1;s2;s3s4;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s7;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,1.299,0;
Duplicates	ChEBI15620_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15620_p0.sdf