CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16943_t1 (6020)

Formula C₄H₅O₅

MW 133.08

InChIKey NRZYMMTZYQZPBF-NYLCGKRWNA-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 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP -0.6091

PSA 97.99

MR 26.9452

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.26701

PM7_Total_Energy_ev -2037.01069

PM7_Electronic_Energy_ev -8033.13869

PM7_Dipole_Debye 7.83877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.803

PM7_LUMO_Energy_ev 4.529

PM7_COSMO_Area_square_ang 147.68

PM7_COSMO_Volue_cubic_ang 137.09

PM7_Electron_Affinity_ev -4.529

PM7_Ionization_Energy_ev 4.803

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -0.137

PM7_Electronigativity_ev 0.137

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 0.0020112516073724817

OPENEYE_Name (~{E})-2,3,4-trihydroxybut-2-enoate

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

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

InChI 1/C4H6O5/c5-1-2(6)3(7)4(8)9/h5-7H,1H2,(H,8,9)/p-1/fC4H5O5/q-1

InChI_3D 1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h5-7H,1H2,(H,8,9)/b3-2+

AuxInfo 1/1/N:3,1,4,2,8,5,9,6,7/E:(8,9)/F:m/E:m/rA:14nCCCCOOO-OOHHHHH/rB:;s1;w1s2;s1;d2;s2;s3;s4;s3;s3;s5;s8;s9;/rC:;1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;2.5,.866,0;1,1.7321,0;-1,-1.7321,0;1.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-.75,-2.1651,0;1.25,-1.299,0;

Duplicates ChEBI16943_t1;ChEBI57958_t1;ChEBI136668_t1;ChEBI136669_t1;ChEBI136670_t1;ChEBI137456_t1;ChEBI137486_t1;ChEBI137502_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t1.sdf

Formula	C₄H₅O₅
MW	133.08
InChIKey	NRZYMMTZYQZPBF-NYLCGKRWNA-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	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	-0.6091
PSA	97.99
MR	26.9452
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.26701
PM7_Total_Energy_ev	-2037.01069
PM7_Electronic_Energy_ev	-8033.13869
PM7_Dipole_Debye	7.83877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.803
PM7_LUMO_Energy_ev	4.529
PM7_COSMO_Area_square_ang	147.68
PM7_COSMO_Volue_cubic_ang	137.09
PM7_Electron_Affinity_ev	-4.529
PM7_Ionization_Energy_ev	4.803
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-0.137
PM7_Electronigativity_ev	0.137
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	0.0020112516073724817
OPENEYE_Name	(~{E})-2,3,4-trihydroxybut-2-enoate
SMILES	C(=C(C(=O)[O-])O)(CO)O
Canonical_SMILES	OC/C(=C(/C(=O)O)O)/O
InChI	1/C4H6O5/c5-1-2(6)3(7)4(8)9/h5-7H,1H2,(H,8,9)/p-1/fC4H5O5/q-1
InChI_3D	1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h5-7H,1H2,(H,8,9)/b3-2+
AuxInfo	1/1/N:3,1,4,2,8,5,9,6,7/E:(8,9)/F:m/E:m/rA:14nCCCCOOO-OOHHHHH/rB:;s1;w1s2;s1;d2;s2;s3;s4;s3;s3;s5;s8;s9;/rC:;1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;2.5,.866,0;1,1.7321,0;-1,-1.7321,0;1.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;-.75,-2.1651,0;1.25,-1.299,0;
Duplicates	ChEBI16943_t1;ChEBI57958_t1;ChEBI136668_t1;ChEBI136669_t1;ChEBI136670_t1;ChEBI137456_t1;ChEBI137486_t1;ChEBI137502_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16943_t1.sdf