CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16439_p7 (5646)

Formula C₅H₈NO₄

MW 146.12

InChIKey XYUPSBLFPTWJLC-LAFDMBOFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

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 -5.18

logP -1.8925

PSA 91.21

MR 33.752

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.62318

PM7_Total_Energy_ev -2092.06725

PM7_Electronic_Energy_ev -9192.51505

PM7_Dipole_Debye 4.37988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.296

PM7_LUMO_Energy_ev 3.879

PM7_COSMO_Area_square_ang 172.37

PM7_COSMO_Volue_cubic_ang 168.92

PM7_Electron_Affinity_ev -3.879

PM7_Ionization_Energy_ev 6.296

PM7_Energy_Gap_ev 10.175

PM7_Global_Hardness_ev 5.0875

PM7_Global_Softness_ev 0.19656019656019655

PM7_Chemical_Potential_ev -1.2085

PM7_Electronigativity_ev 1.2085

PM7_Back_Donation_Energy_ev -1.271875

PM7_Electrophilicity_ev 0.14353535626535627

OPENEYE_Name (2~{R})-2-(carboxylatomethylammonio)propanoate

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

Canonical_SMILES OC(=O)C[NH2+][C@@H](C(=O)O)C

InChI 1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1

InChI_3D 1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p+1/t3-/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:m/E:m/rA:18cCCCCCN+OOO-O-HHHHHHHH/rB:;;s1;s2s3;s4s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s6;/rC:;-.634,-3.0981,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;-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;-.567,-1.9821,0;-1.433,-1.4821,0;

Duplicates ChEBI16439_p7;ChEBI57773;ChEBI149655_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p7.sdf

Formula	C₅H₈NO₄
MW	146.12
InChIKey	XYUPSBLFPTWJLC-LAFDMBOFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
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	-5.18
logP	-1.8925
PSA	91.21
MR	33.752
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.62318
PM7_Total_Energy_ev	-2092.06725
PM7_Electronic_Energy_ev	-9192.51505
PM7_Dipole_Debye	4.37988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.296
PM7_LUMO_Energy_ev	3.879
PM7_COSMO_Area_square_ang	172.37
PM7_COSMO_Volue_cubic_ang	168.92
PM7_Electron_Affinity_ev	-3.879
PM7_Ionization_Energy_ev	6.296
PM7_Energy_Gap_ev	10.175
PM7_Global_Hardness_ev	5.0875
PM7_Global_Softness_ev	0.19656019656019655
PM7_Chemical_Potential_ev	-1.2085
PM7_Electronigativity_ev	1.2085
PM7_Back_Donation_Energy_ev	-1.271875
PM7_Electrophilicity_ev	0.14353535626535627
OPENEYE_Name	(2~{R})-2-(carboxylatomethylammonio)propanoate
SMILES	C(=O)(C[NH2+]C(C(=O)[O-])C)[O-]
Canonical_SMILES	OC(=O)C[NH2+][C@@H](C(=O)O)C
InChI	1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1
InChI_3D	1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p+1/t3-/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:m/E:m/rA:18cCCCCCN+OOO-O-HHHHHHHH/rB:;;s1;s2s3;s4s5;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s6;s6;/rC:;-.634,-3.0981,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.634,-4.0981,0;-.5,.866,0;.2321,-2.5981,0;-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;-.567,-1.9821,0;-1.433,-1.4821,0;
Duplicates	ChEBI16439_p7;ChEBI57773;ChEBI149655_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16439_p7.sdf