CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30861_s0 (8980)

Formula C₄H₅O₄

MW 117.08

InChIKey ZIYVHBGGAOATLY-CZHVTQMUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP -0.2083

PSA 74.6

MR 24.8856

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.46009

PM7_Total_Energy_ev -1742.53728

PM7_Electronic_Energy_ev -6647.32025

PM7_Dipole_Debye 8.50325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.837

PM7_LUMO_Energy_ev 4.595

PM7_COSMO_Area_square_ang 138.18

PM7_COSMO_Volue_cubic_ang 130.6

PM7_Electron_Affinity_ev -4.595

PM7_Ionization_Energy_ev 4.837

PM7_Energy_Gap_ev 9.432

PM7_Global_Hardness_ev 4.716

PM7_Global_Softness_ev 0.21204410517387617

PM7_Chemical_Potential_ev -0.121

PM7_Electronigativity_ev 0.121

PM7_Back_Donation_Energy_ev -1.179

PM7_Electrophilicity_ev 0.0015522688719253606

OPENEYE_Name (2~{R})-3-hydroxy-2-methyl-3-oxo-propanoate

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

Canonical_SMILES CC(C(=O)O)C(=O)O

InChI 1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1/fC4H5O4/h5H/q-1

InChI_3D 1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8/E:(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,2,1,8,7,5,6/E:(7,8)/rA:13cCCCCO-OOOHHHHH/rB:;;s1s2s3;s1;d1;d2;s2;s3;s3;s3;s4;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-2.366,0;1.2321,-.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;1.6651,-1.116,0;

Duplicates ChEBI30861_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30861_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30861_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30861_s0.sdf

Formula	C₄H₅O₄
MW	117.08
InChIKey	ZIYVHBGGAOATLY-CZHVTQMUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	-0.2083
PSA	74.6
MR	24.8856
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.46009
PM7_Total_Energy_ev	-1742.53728
PM7_Electronic_Energy_ev	-6647.32025
PM7_Dipole_Debye	8.50325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.837
PM7_LUMO_Energy_ev	4.595
PM7_COSMO_Area_square_ang	138.18
PM7_COSMO_Volue_cubic_ang	130.6
PM7_Electron_Affinity_ev	-4.595
PM7_Ionization_Energy_ev	4.837
PM7_Energy_Gap_ev	9.432
PM7_Global_Hardness_ev	4.716
PM7_Global_Softness_ev	0.21204410517387617
PM7_Chemical_Potential_ev	-0.121
PM7_Electronigativity_ev	0.121
PM7_Back_Donation_Energy_ev	-1.179
PM7_Electrophilicity_ev	0.0015522688719253606
OPENEYE_Name	(2~{R})-3-hydroxy-2-methyl-3-oxo-propanoate
SMILES	C(=O)(C(C(=O)O)C)[O-]
Canonical_SMILES	CC(C(=O)O)C(=O)O
InChI	1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1/fC4H5O4/h5H/q-1
InChI_3D	1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8/E:(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,2,1,8,7,5,6/E:(7,8)/rA:13cCCCCO-OOOHHHHH/rB:;;s1s2s3;s1;d1;d2;s2;s3;s3;s3;s4;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;.366,-2.366,0;1.2321,-.866,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;1.6651,-1.116,0;
Duplicates	ChEBI30861_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30861_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30861_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30861_s0.sdf