CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24785_p7 (7472)

Formula C₄H₆NO₄

MW 132.1

InChIKey NBZBKCUXIYYUSX-HKNLNAFHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.71

logP -2.281

PSA 91.21

MR 28.945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.56833

PM7_Total_Energy_ev -1942.03869

PM7_Electronic_Energy_ev -7680.95965

PM7_Dipole_Debye 3.6546

PM7_Point_Group C2

PM7_HOMO_Energy_ev -6.385

PM7_LUMO_Energy_ev 3.736

PM7_COSMO_Area_square_ang 158.58

PM7_COSMO_Volue_cubic_ang 146.68

PM7_Electron_Affinity_ev -3.736

PM7_Ionization_Energy_ev 6.385

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -1.3245

PM7_Electronigativity_ev 1.3245

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 0.17333269933801007

OPENEYE_Name 2-(carboxylatomethylammonio)acetate

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

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

InChI 1/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h5H/q-1

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

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:m/E:m/rA:15nCCCCN+O-O-OOHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-.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 ChEBI24785_p7;ChEBI24786_p7;ChEBI62745

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p7.sdf

Formula	C₄H₆NO₄
MW	132.1
InChIKey	NBZBKCUXIYYUSX-HKNLNAFHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.71
logP	-2.281
PSA	91.21
MR	28.945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.56833
PM7_Total_Energy_ev	-1942.03869
PM7_Electronic_Energy_ev	-7680.95965
PM7_Dipole_Debye	3.6546
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-6.385
PM7_LUMO_Energy_ev	3.736
PM7_COSMO_Area_square_ang	158.58
PM7_COSMO_Volue_cubic_ang	146.68
PM7_Electron_Affinity_ev	-3.736
PM7_Ionization_Energy_ev	6.385
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-1.3245
PM7_Electronigativity_ev	1.3245
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	0.17333269933801007
OPENEYE_Name	2-(carboxylatomethylammonio)acetate
SMILES	C(=O)(C[NH2+]CC(=O)[O-])[O-]
Canonical_SMILES	OC(=O)C[NH2+]CC(=O)O
InChI	1/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h5H/q-1
InChI_3D	1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p+1
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:m/E:m/rA:15nCCCCN+O-O-OOHHHHHH/rB:;s1;s2;s3s4;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-.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	ChEBI24785_p7;ChEBI24786_p7;ChEBI62745
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24785_p7.sdf