CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13997_s0 (4865)

Formula C₅H₆O₅

MW 146.1

InChIKey XFTRTWQBIOMVPK-QKMVAKDCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.7033

PSA 94.83

MR 30.8924

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.86784

PM7_Total_Energy_ev -2172.74323

PM7_Electronic_Energy_ev -9409.75039

PM7_Dipole_Debye 7.74825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.886

PM7_LUMO_Energy_ev 10.521

PM7_COSMO_Area_square_ang 159.8

PM7_COSMO_Volue_cubic_ang 161.57

PM7_Electron_Affinity_ev -10.521

PM7_Ionization_Energy_ev 0.886

PM7_Energy_Gap_ev 11.407

PM7_Global_Hardness_ev 5.7035

PM7_Global_Softness_ev 0.17533093714385903

PM7_Chemical_Potential_ev 4.8175

PM7_Electronigativity_ev -4.8175

PM7_Back_Donation_Energy_ev -1.425875

PM7_Electrophilicity_ev 2.0345670421670903

OPENEYE_Name (2~{S})-2-hydroxy-2-methyl-butanedioate

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

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

InChI 1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/fC5H6O5/q-2

InChI_3D 1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,8,7,9,10/E:(6,7)(8,9)/F:m/E:m/rA:16cCCCCCO-O-OOOHHHHHH/rB:;;s1;s2s3s4;s1;s2;d1;d2;s5;s3;s3;s3;s4;s4;s10;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.7321,-1.7321,0;1,0,0;-.134,-3.2321,0;-1.866,-1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-2.299,-1.4821,0;

Duplicates ChEBI13997_s0;ChEBI30934;ChEBI30936

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13997_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13997_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13997_s0.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	XFTRTWQBIOMVPK-QKMVAKDCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.7033
PSA	94.83
MR	30.8924
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.86784
PM7_Total_Energy_ev	-2172.74323
PM7_Electronic_Energy_ev	-9409.75039
PM7_Dipole_Debye	7.74825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.886
PM7_LUMO_Energy_ev	10.521
PM7_COSMO_Area_square_ang	159.8
PM7_COSMO_Volue_cubic_ang	161.57
PM7_Electron_Affinity_ev	-10.521
PM7_Ionization_Energy_ev	0.886
PM7_Energy_Gap_ev	11.407
PM7_Global_Hardness_ev	5.7035
PM7_Global_Softness_ev	0.17533093714385903
PM7_Chemical_Potential_ev	4.8175
PM7_Electronigativity_ev	-4.8175
PM7_Back_Donation_Energy_ev	-1.425875
PM7_Electrophilicity_ev	2.0345670421670903
OPENEYE_Name	(2~{S})-2-hydroxy-2-methyl-butanedioate
SMILES	C(=O)(CC(C(=O)[O-])(C)O)[O-]
Canonical_SMILES	OC(=O)C[C@@](C(=O)O)(O)C
InChI	1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/fC5H6O5/q-2
InChI_3D	1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,8,7,9,10/E:(6,7)(8,9)/F:m/E:m/rA:16cCCCCCO-O-OOOHHHHHH/rB:;;s1;s2s3s4;s1;s2;d1;d2;s5;s3;s3;s3;s4;s4;s10;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;.7321,-1.7321,0;1,0,0;-.134,-3.2321,0;-1.866,-1.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-2.299,-1.4821,0;
Duplicates	ChEBI13997_s0;ChEBI30934;ChEBI30936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13997_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13997_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13997_s0.sdf