CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13086_p7 (4855)

Formula C₄H₇NO₃

MW 117.1

InChIKey HOSWPDPVFBCLSY-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP -1.7295

PSA 82.01

MR 27.2789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.13116

PM7_Total_Energy_ev -1656.94525

PM7_Electronic_Energy_ev -6694.90302

PM7_Dipole_Debye 9.79007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 142.77

PM7_COSMO_Volue_cubic_ang 135.41

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 2.4308038970962813

OPENEYE_Name (2~{S})-2-azaniumyl-4-oxo-butanoate

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

Canonical_SMILES O=CC[C@@H](C(=O)O)[NH3+]

InChI 1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/f/h5H

InChI_3D 1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p+1/t3-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,7,6,8/E:(7,8)/F:m/E:m/rA:15cCCCCN+O-OOHHHHHHH/rB:;s1;s2s3;s4;s2;d1;d2;s1;s3;s3;s4;s5;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;

Duplicates ChEBI13086_p7;ChEBI18051_p7;ChEBI537519

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p7.sdf

Formula	C₄H₇NO₃
MW	117.1
InChIKey	HOSWPDPVFBCLSY-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	-1.7295
PSA	82.01
MR	27.2789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.13116
PM7_Total_Energy_ev	-1656.94525
PM7_Electronic_Energy_ev	-6694.90302
PM7_Dipole_Debye	9.79007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	142.77
PM7_COSMO_Volue_cubic_ang	135.41
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	2.4308038970962813
OPENEYE_Name	(2~{S})-2-azaniumyl-4-oxo-butanoate
SMILES	C(=O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=CC[C@@H](C(=O)O)[NH3+]
InChI	1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/f/h5H
InChI_3D	1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p+1/t3-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,7,6,8/E:(7,8)/F:m/E:m/rA:15cCCCCN+O-OOHHHHHHH/rB:;s1;s2s3;s4;s2;d1;d2;s1;s3;s3;s4;s5;s5;s5;/rC:;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.7321,-1.7321,0;1,0,0;-1.866,-.2321,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;
Duplicates	ChEBI13086_p7;ChEBI18051_p7;ChEBI537519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/ChEBI13086_p7.sdf