CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16444_s0 (5650)

Formula C₅H₈O₄

MW 132.12

InChIKey NMDWGEGFJUBKLB-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP -0.589

PSA 74.6

MR 29.3206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.33304

PM7_Total_Energy_ev -1903.84905

PM7_Electronic_Energy_ev -8348.44971

PM7_Dipole_Debye 2.96219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 155.29

PM7_COSMO_Volue_cubic_ang 154.86

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 10.396

PM7_Global_Hardness_ev 5.198

PM7_Global_Softness_ev 0.19238168526356292

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -1.2995

PM7_Electrophilicity_ev 2.6522702000769525

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

SMILES C(=O)(C)C(C(=O)O)(C)O

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

InChI 1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m1/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9/E:(7,8)/F:3,4,1,2,5,6,8,7,9/rA:17cCCCCCOOOOHHHHHHHH/rB:;s1;;s1s2s4;d1;d2;s2;s5;s3;s3;s3;s4;s4;s4;s8;s9;/rC:;.366,1.366,0;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,2.366,0;1.2321,.866,0;-1.366,.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;1.6651,1.116,0;-1.799,.616,0;

Duplicates ChEBI16444_s0;ChEBI18409

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16444_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16444_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16444_s0.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	NMDWGEGFJUBKLB-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	-0.589
PSA	74.6
MR	29.3206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.33304
PM7_Total_Energy_ev	-1903.84905
PM7_Electronic_Energy_ev	-8348.44971
PM7_Dipole_Debye	2.96219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	155.29
PM7_COSMO_Volue_cubic_ang	154.86
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	10.396
PM7_Global_Hardness_ev	5.198
PM7_Global_Softness_ev	0.19238168526356292
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-1.2995
PM7_Electrophilicity_ev	2.6522702000769525
OPENEYE_Name	(2~{R})-2-hydroxy-2-methyl-3-oxo-butanoic acid
SMILES	C(=O)(C)C(C(=O)O)(C)O
Canonical_SMILES	CC(=O)[C@](C(=O)O)(O)C
InChI	1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m1/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9/E:(7,8)/F:3,4,1,2,5,6,8,7,9/rA:17cCCCCCOOOOHHHHHHHH/rB:;s1;;s1s2s4;d1;d2;s2;s5;s3;s3;s3;s4;s4;s4;s8;s9;/rC:;.366,1.366,0;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;.366,2.366,0;1.2321,.866,0;-1.366,.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;1.6651,1.116,0;-1.799,.616,0;
Duplicates	ChEBI16444_s0;ChEBI18409
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16444_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16444_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16444_s0.sdf