CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16256_s0_t0 (5497)

Formula C₄H₆O₃

MW 102.09

InChIKey VOKUMXABRRXHAR-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP -0.094

PSA 54.37

MR 23.3138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.49039

PM7_Total_Energy_ev -1458.37108

PM7_Electronic_Energy_ev -5428.12257

PM7_Dipole_Debye 3.75025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev 0.106

PM7_COSMO_Area_square_ang 131.44

PM7_COSMO_Volue_cubic_ang 122.01

PM7_Electron_Affinity_ev -0.106

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 10.729

PM7_Global_Hardness_ev 5.3645

PM7_Global_Softness_ev 0.18641066268990586

PM7_Chemical_Potential_ev -5.2585

PM7_Electronigativity_ev 5.2585

PM7_Back_Donation_Energy_ev -1.341125

PM7_Electrophilicity_ev 2.577297255102992

OPENEYE_Name (2~{S})-2-methyl-3-oxo-propanoic acid

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

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

InChI 1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,6,7/E:(6,7)/F:3,1,4,2,5,7,6/rA:13cCCCCOOOHHHHHH/rB:;;s1s2s3;d1;d2;s2;s1;s3;s3;s3;s4;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1,0,0;-2.2321,-.866,0;-1.366,.634,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.799,.884,0;

Duplicates ChEBI16256_s0_t0;ChEBI27821_t0;ChEBI192476_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t0.sdf

Formula	C₄H₆O₃
MW	102.09
InChIKey	VOKUMXABRRXHAR-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	-0.094
PSA	54.37
MR	23.3138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.49039
PM7_Total_Energy_ev	-1458.37108
PM7_Electronic_Energy_ev	-5428.12257
PM7_Dipole_Debye	3.75025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	0.106
PM7_COSMO_Area_square_ang	131.44
PM7_COSMO_Volue_cubic_ang	122.01
PM7_Electron_Affinity_ev	-0.106
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	10.729
PM7_Global_Hardness_ev	5.3645
PM7_Global_Softness_ev	0.18641066268990586
PM7_Chemical_Potential_ev	-5.2585
PM7_Electronigativity_ev	5.2585
PM7_Back_Donation_Energy_ev	-1.341125
PM7_Electrophilicity_ev	2.577297255102992
OPENEYE_Name	(2~{S})-2-methyl-3-oxo-propanoic acid
SMILES	C(=O)C(C(=O)O)C
Canonical_SMILES	O=C[C@@H](C(=O)O)C
InChI	1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,6,7/E:(6,7)/F:3,1,4,2,5,7,6/rA:13cCCCCOOOHHHHHH/rB:;;s1s2s3;d1;d2;s2;s1;s3;s3;s3;s4;s7;/rC:;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1,0,0;-2.2321,-.866,0;-1.366,.634,0;-.25,.433,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.799,.884,0;
Duplicates	ChEBI16256_s0_t0;ChEBI27821_t0;ChEBI192476_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16256_s0_t0.sdf