CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6885_t1 (3110)

Formula C₅H₄O₅

MW 144.08

InChIKey AQVJQCJKRBVKNM-QBMKRJPYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP -0.0124

PSA 94.83

MR 30.7904

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.57532

PM7_Total_Energy_ev -2144.87025

PM7_Electronic_Energy_ev -8698.99457

PM7_Dipole_Debye 7.32961

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.043

PM7_LUMO_Energy_ev 8.805

PM7_COSMO_Area_square_ang 159.01

PM7_COSMO_Volue_cubic_ang 154.57

PM7_Electron_Affinity_ev -8.805

PM7_Ionization_Energy_ev 1.043

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev 3.881

PM7_Electronigativity_ev -3.881

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 1.5294639520714866

OPENEYE_Name (~{E})-2-hydroxy-3-methyl-but-2-enedioate

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

Canonical_SMILES OC(=O)/C(=C(C(=O)O)/C)/O

InChI 1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h6H,1H3,(H,7,8)(H,9,10)/p-2/fC5H4O5/q-2

InChI_3D 1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h6H,1H3,(H,7,8)(H,9,10)/b3-2+

AuxInfo 1/1/N:4,5,1,3,2,6,8,10,7,9/E:(7,8)(9,10)/F:m/E:m/rA:14nCCCCCOOOO-O-HHHH/rB:s1;;;w1s3s4;s1;d2;d3;s2;s3;s4;s4;s4;s6;/rC:;-.5,-.866,0;1.5,.866,0;1.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;2.5,.866,0;0,-1.7321,0;1,1.7321,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI6885_t1;ChEBI50793_s0_t1;ChEBI50794_t1;ChEBI58851_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t1.sdf

Formula	C₅H₄O₅
MW	144.08
InChIKey	AQVJQCJKRBVKNM-QBMKRJPYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	-0.0124
PSA	94.83
MR	30.7904
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.57532
PM7_Total_Energy_ev	-2144.87025
PM7_Electronic_Energy_ev	-8698.99457
PM7_Dipole_Debye	7.32961
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.043
PM7_LUMO_Energy_ev	8.805
PM7_COSMO_Area_square_ang	159.01
PM7_COSMO_Volue_cubic_ang	154.57
PM7_Electron_Affinity_ev	-8.805
PM7_Ionization_Energy_ev	1.043
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	3.881
PM7_Electronigativity_ev	-3.881
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	1.5294639520714866
OPENEYE_Name	(~{E})-2-hydroxy-3-methyl-but-2-enedioate
SMILES	C(=C(C(=O)[O-])C)(C(=O)[O-])O
Canonical_SMILES	OC(=O)/C(=C(C(=O)O)/C)/O
InChI	1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h6H,1H3,(H,7,8)(H,9,10)/p-2/fC5H4O5/q-2
InChI_3D	1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h6H,1H3,(H,7,8)(H,9,10)/b3-2+
AuxInfo	1/1/N:4,5,1,3,2,6,8,10,7,9/E:(7,8)(9,10)/F:m/E:m/rA:14nCCCCCOOOO-O-HHHH/rB:s1;;;w1s3s4;s1;d2;d3;s2;s3;s4;s4;s4;s6;/rC:;-.5,-.866,0;1.5,.866,0;1.5,-.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;2.5,.866,0;0,-1.7321,0;1,1.7321,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI6885_t1;ChEBI50793_s0_t1;ChEBI50794_t1;ChEBI58851_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6885_t1.sdf