CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11596_s0 (4813)

Formula C₅H₆O₅

MW 146.1

InChIKey HWXBTNAVRSUOJR-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 7

Unbranched_Chain 2

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 -0.75

logP -0.7033

PSA 94.83

MR 30.8544

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.89895

PM7_Total_Energy_ev -2173.42105

PM7_Electronic_Energy_ev -8955.17378

PM7_Dipole_Debye 5.09326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.701

PM7_LUMO_Energy_ev 9.448

PM7_COSMO_Area_square_ang 166.86

PM7_COSMO_Volue_cubic_ang 161.41

PM7_Electron_Affinity_ev -9.448

PM7_Ionization_Energy_ev 1.701

PM7_Energy_Gap_ev 11.149

PM7_Global_Hardness_ev 5.5745

PM7_Global_Softness_ev 0.17938828594492778

PM7_Chemical_Potential_ev 3.8735

PM7_Electronigativity_ev -3.8735

PM7_Back_Donation_Energy_ev -1.393625

PM7_Electrophilicity_ev 1.34577112297067

OPENEYE_Name (2~{S})-2-hydroxypentanedioate

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

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

InChI 1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/fC5H6O5/q-2

InChI_3D 1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,10,6,8,7,9/E:(7,8)(9,10)/F:m/E:m/rA:16cCCCCCO-O-OOOHHHHHH/rB:;s1;s3;s2s4;s1;s2;d1;d2;s5;s3;s3;s4;s4;s5;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.799,-2.3481,0;

Duplicates ChEBI11596_s0;ChEBI15801;ChEBI16782;ChEBI36149_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11596_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11596_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11596_s0.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	HWXBTNAVRSUOJR-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	7
Unbranched_Chain	2
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	-0.75
logP	-0.7033
PSA	94.83
MR	30.8544
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.89895
PM7_Total_Energy_ev	-2173.42105
PM7_Electronic_Energy_ev	-8955.17378
PM7_Dipole_Debye	5.09326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.701
PM7_LUMO_Energy_ev	9.448
PM7_COSMO_Area_square_ang	166.86
PM7_COSMO_Volue_cubic_ang	161.41
PM7_Electron_Affinity_ev	-9.448
PM7_Ionization_Energy_ev	1.701
PM7_Energy_Gap_ev	11.149
PM7_Global_Hardness_ev	5.5745
PM7_Global_Softness_ev	0.17938828594492778
PM7_Chemical_Potential_ev	3.8735
PM7_Electronigativity_ev	-3.8735
PM7_Back_Donation_Energy_ev	-1.393625
PM7_Electrophilicity_ev	1.34577112297067
OPENEYE_Name	(2~{S})-2-hydroxypentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])O)[O-]
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)O
InChI	1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/fC5H6O5/q-2
InChI_3D	1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,10,6,8,7,9/E:(7,8)(9,10)/F:m/E:m/rA:16cCCCCCO-O-OOOHHHHHH/rB:;s1;s3;s2s4;s1;s2;d1;d2;s5;s3;s3;s4;s4;s5;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-1.5,-4.3301,0;1,0,0;-3,-3.4641,0;-2.366,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.799,-2.3481,0;
Duplicates	ChEBI11596_s0;ChEBI15801;ChEBI16782;ChEBI36149_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11596_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11596_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11596_s0.sdf