CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24786_p0 (7473)

Formula C₄H₇NO₄

MW 133.1

InChIKey NBZBKCUXIYYUSX-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -7.14

logP -0.8639

PSA 86.63

MR 27.6873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.89235

PM7_Total_Energy_ev -1953.60837

PM7_Electronic_Energy_ev -7840.22395

PM7_Dipole_Debye 3.90281

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.016

PM7_LUMO_Energy_ev 0.39

PM7_COSMO_Area_square_ang 161.98

PM7_COSMO_Volue_cubic_ang 149.73

PM7_Electron_Affinity_ev -0.39

PM7_Ionization_Energy_ev 10.016

PM7_Energy_Gap_ev 10.406

PM7_Global_Hardness_ev 5.203

PM7_Global_Softness_ev 0.19219680953296175

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.30075

PM7_Electrophilicity_ev 2.226116567364982

OPENEYE_Name 2-(carboxymethylamino)acetic acid

SMILES C(=O)(CNCC(=O)O)O

Canonical_SMILES OC(=O)CNCC(=O)O

InChI 1/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9/E:(1,2)(3,4)(6,7,8,9)/gE:(1,2)/F:3,4,1,2,5,8,6,9,7/E:(1,2)(3,4)(6,8)(7,9)/rA:16nCCCCNOOOOHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s3;s3;s4;s4;s5;s8;s9;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,-4.3301,0;-.5,.866,0;1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,1.299,0;1.25,-3.8971,0;

Duplicates ChEBI24786_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24786_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24786_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24786_p0.sdf

Formula	C₄H₇NO₄
MW	133.1
InChIKey	NBZBKCUXIYYUSX-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-7.14
logP	-0.8639
PSA	86.63
MR	27.6873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.89235
PM7_Total_Energy_ev	-1953.60837
PM7_Electronic_Energy_ev	-7840.22395
PM7_Dipole_Debye	3.90281
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.016
PM7_LUMO_Energy_ev	0.39
PM7_COSMO_Area_square_ang	161.98
PM7_COSMO_Volue_cubic_ang	149.73
PM7_Electron_Affinity_ev	-0.39
PM7_Ionization_Energy_ev	10.016
PM7_Energy_Gap_ev	10.406
PM7_Global_Hardness_ev	5.203
PM7_Global_Softness_ev	0.19219680953296175
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.30075
PM7_Electrophilicity_ev	2.226116567364982
OPENEYE_Name	2-(carboxymethylamino)acetic acid
SMILES	C(=O)(CNCC(=O)O)O
Canonical_SMILES	OC(=O)CNCC(=O)O
InChI	1/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9/E:(1,2)(3,4)(6,7,8,9)/gE:(1,2)/F:3,4,1,2,5,8,6,9,7/E:(1,2)(3,4)(6,8)(7,9)/rA:16nCCCCNOOOOHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s1;s2;s3;s3;s4;s4;s5;s8;s9;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,-4.3301,0;-.5,.866,0;1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-1.5,-1.7321,0;-.25,1.299,0;1.25,-3.8971,0;
Duplicates	ChEBI24786_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24786_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24786_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24786_p0.sdf