CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8298 (3716)

Formula C₄H₇O₃

MW 103.1

InChIKey WHBMMWSBFZVSSR-ZMFMDUOKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP -0.1581

PSA 57.53

MR 24.2756

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.12307

PM7_Total_Energy_ev -1474.22874

PM7_Electronic_Energy_ev -5626.34413

PM7_Dipole_Debye 7.32372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.713

PM7_LUMO_Energy_ev 7.091

PM7_COSMO_Area_square_ang 133.78

PM7_COSMO_Volue_cubic_ang 124.05

PM7_Electron_Affinity_ev -7.091

PM7_Ionization_Energy_ev 4.713

PM7_Energy_Gap_ev 11.804

PM7_Global_Hardness_ev 5.902

PM7_Global_Softness_ev 0.16943409013893596

PM7_Chemical_Potential_ev 1.189

PM7_Electronigativity_ev -1.189

PM7_Back_Donation_Energy_ev -1.4755

PM7_Electrophilicity_ev 0.11976626567265333

OPENEYE_Name (3~{R})-3-hydroxybutanoate

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

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

InChI 1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1

InChI_3D 1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,7,5,6/E:(6,7)/F:m/E:m/rA:14cCCCCO-OOHHHHHHH/rB:;s1;s2s3;s1;d1;s4;s2;s2;s2;s3;s3;s4;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2.299,-1.4821,0;

Duplicates ChEBI8298;ChEBI10983;ChEBI11047;ChEBI37054_s0;ChEBI113373_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8298.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8298.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8298.sdf

Formula	C₄H₇O₃
MW	103.1
InChIKey	WHBMMWSBFZVSSR-ZMFMDUOKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	-0.1581
PSA	57.53
MR	24.2756
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.12307
PM7_Total_Energy_ev	-1474.22874
PM7_Electronic_Energy_ev	-5626.34413
PM7_Dipole_Debye	7.32372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.713
PM7_LUMO_Energy_ev	7.091
PM7_COSMO_Area_square_ang	133.78
PM7_COSMO_Volue_cubic_ang	124.05
PM7_Electron_Affinity_ev	-7.091
PM7_Ionization_Energy_ev	4.713
PM7_Energy_Gap_ev	11.804
PM7_Global_Hardness_ev	5.902
PM7_Global_Softness_ev	0.16943409013893596
PM7_Chemical_Potential_ev	1.189
PM7_Electronigativity_ev	-1.189
PM7_Back_Donation_Energy_ev	-1.4755
PM7_Electrophilicity_ev	0.11976626567265333
OPENEYE_Name	(3~{R})-3-hydroxybutanoate
SMILES	C(=O)(CC(C)O)[O-]
Canonical_SMILES	C[C@H](CC(=O)O)O
InChI	1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1
InChI_3D	1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,7,5,6/E:(6,7)/F:m/E:m/rA:14cCCCCO-OOHHHHHHH/rB:;s1;s2s3;s1;d1;s4;s2;s2;s2;s3;s3;s4;s7;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;-1.866,-1.2321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-2.299,-1.4821,0;
Duplicates	ChEBI8298;ChEBI10983;ChEBI11047;ChEBI37054_s0;ChEBI113373_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8298.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8298.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8298.sdf