CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31408_m2_s0 (9388)

Formula C₄H₅O₅

MW 133.08

InChIKey BJEPYKJPYRNKOW-TXZOTPHZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP -1.0934

PSA 94.83

MR 26.0474

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.4532

PM7_Total_Energy_ev -2037.85588

PM7_Electronic_Energy_ev -8200.194

PM7_Dipole_Debye 7.16906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.014

PM7_LUMO_Energy_ev 4.454

PM7_COSMO_Area_square_ang 144.47

PM7_COSMO_Volue_cubic_ang 140.09

PM7_Electron_Affinity_ev -4.454

PM7_Ionization_Energy_ev 5.014

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -0.28

PM7_Electronigativity_ev 0.28

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 0.008280523869877482

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

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

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

InChI 1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/fC4H5O5/h6H/q-1

InChI_3D 1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

AuxInfo 1/1/N:3,4,2,1,9,7,8,5,6/E:(6,7)(8,9)/F:3,4,2,1,9,8,7,5,6/E:(8,9)/rA:14cCCCCO-OOOOHHHHH/rB:;s2;s1s3;s1;d1;d2;s2;s4;s3;s3;s4;s8;s9;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.25,-3.8971,0;.799,-1.116,0;

Duplicates ChEBI31408_m2_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31408_m2_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31408_m2_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31408_m2_s0.sdf

Formula	C₄H₅O₅
MW	133.08
InChIKey	BJEPYKJPYRNKOW-TXZOTPHZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	-1.0934
PSA	94.83
MR	26.0474
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.4532
PM7_Total_Energy_ev	-2037.85588
PM7_Electronic_Energy_ev	-8200.194
PM7_Dipole_Debye	7.16906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.014
PM7_LUMO_Energy_ev	4.454
PM7_COSMO_Area_square_ang	144.47
PM7_COSMO_Volue_cubic_ang	140.09
PM7_Electron_Affinity_ev	-4.454
PM7_Ionization_Energy_ev	5.014
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-0.28
PM7_Electronigativity_ev	0.28
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	0.008280523869877482
OPENEYE_Name	(2~{S})-2,4-dihydroxy-4-oxo-butanoate
SMILES	C(=O)(C(CC(=O)O)O)[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)O
InChI	1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/fC4H5O5/h6H/q-1
InChI_3D	1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
AuxInfo	1/1/N:3,4,2,1,9,7,8,5,6/E:(6,7)(8,9)/F:3,4,2,1,9,8,7,5,6/E:(8,9)/rA:14cCCCCO-OOOOHHHHH/rB:;s2;s1s3;s1;d1;d2;s2;s4;s3;s3;s4;s8;s9;/rC:;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;.366,-1.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.25,-3.8971,0;.799,-1.116,0;
Duplicates	ChEBI31408_m2_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31408_m2_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31408_m2_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31408_m2_s0.sdf