CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16378_p7 (5603)

Formula C₅H₈NO₄

MW 146.12

InChIKey LXRUAYBIUSUULX-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 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.57

logP -1.5978

PSA 102.24

MR 33.6577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.67759

PM7_Total_Energy_ev -2092.20272

PM7_Electronic_Energy_ev -9585.46312

PM7_Dipole_Debye 5.37839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.548

PM7_LUMO_Energy_ev 4.929

PM7_COSMO_Area_square_ang 161.35

PM7_COSMO_Volue_cubic_ang 163.36

PM7_Electron_Affinity_ev -4.929

PM7_Ionization_Energy_ev 5.548

PM7_Energy_Gap_ev 10.477

PM7_Global_Hardness_ev 5.2385

PM7_Global_Softness_ev 0.19089433998281952

PM7_Chemical_Potential_ev -0.3095

PM7_Electronigativity_ev 0.3095

PM7_Back_Donation_Energy_ev -1.309625

PM7_Electrophilicity_ev 0.009142908275269639

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-methyl-butanedioate

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

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

InChI 1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1

InChI_3D 1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p+1/t2-,3-/m0/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+O-O-OOHHHHHHHH/rB:;;s1s3;s2s4;s5;s1;s2;d1;d2;s3;s3;s3;s4;s5;s6;s6;s6;/rC:;-1.866,-1.2321,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-2.2321,.134,0;-.5,.866,0;-2.866,-1.2321,0;1,0,0;-1.366,-2.0981,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.116,.067,0;-1.9821,.567,0;-2.4821,-.299,0;-2.6651,.384,0;

Duplicates ChEBI16378_p7;ChEBI47980_p7;ChEBI58724;ChEBI193569;ChEBI194704_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p7.sdf

Formula	C₅H₈NO₄
MW	146.12
InChIKey	LXRUAYBIUSUULX-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	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.57
logP	-1.5978
PSA	102.24
MR	33.6577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.67759
PM7_Total_Energy_ev	-2092.20272
PM7_Electronic_Energy_ev	-9585.46312
PM7_Dipole_Debye	5.37839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.548
PM7_LUMO_Energy_ev	4.929
PM7_COSMO_Area_square_ang	161.35
PM7_COSMO_Volue_cubic_ang	163.36
PM7_Electron_Affinity_ev	-4.929
PM7_Ionization_Energy_ev	5.548
PM7_Energy_Gap_ev	10.477
PM7_Global_Hardness_ev	5.2385
PM7_Global_Softness_ev	0.19089433998281952
PM7_Chemical_Potential_ev	-0.3095
PM7_Electronigativity_ev	0.3095
PM7_Back_Donation_Energy_ev	-1.309625
PM7_Electrophilicity_ev	0.009142908275269639
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-methyl-butanedioate
SMILES	C(=O)(C(C)C(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H]([C@@H](C(=O)O)C)[NH3+]
InChI	1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1
InChI_3D	1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p+1/t2-,3-/m0/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+O-O-OOHHHHHHHH/rB:;;s1s3;s2s4;s5;s1;s2;d1;d2;s3;s3;s3;s4;s5;s6;s6;s6;/rC:;-1.866,-1.2321,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-2.2321,.134,0;-.5,.866,0;-2.866,-1.2321,0;1,0,0;-1.366,-2.0981,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.116,.067,0;-1.9821,.567,0;-2.4821,-.299,0;-2.6651,.384,0;
Duplicates	ChEBI16378_p7;ChEBI47980_p7;ChEBI58724;ChEBI193569;ChEBI194704_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p7.sdf