CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19315_s0 (7108)

Formula C₄H₇O₄

MW 119.1

InChIKey DGADNPLBVRLJGD-BGWFLWDNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP -1.1857

PSA 77.76

MR 25.4754

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.61771

PM7_Total_Energy_ev -1769.60999

PM7_Electronic_Energy_ev -7243.68707

PM7_Dipole_Debye 4.47293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.036

PM7_LUMO_Energy_ev 6.398

PM7_COSMO_Area_square_ang 138.39

PM7_COSMO_Volue_cubic_ang 134.19

PM7_Electron_Affinity_ev -6.398

PM7_Ionization_Energy_ev 5.036

PM7_Energy_Gap_ev 11.434

PM7_Global_Hardness_ev 5.717

PM7_Global_Softness_ev 0.17491691446562882

PM7_Chemical_Potential_ev 0.681

PM7_Electronigativity_ev -0.681

PM7_Back_Donation_Energy_ev -1.42925

PM7_Electrophilicity_ev 0.040559821584747247

OPENEYE_Name (2~{R})-2,3-dihydroxy-2-methyl-propanoate

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

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

InChI 1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1/fC4H7O4/q-1

InChI_3D 1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m1/s1

AuxInfo 1/1/N:2,3,1,4,7,5,6,8/E:(6,7)/F:m/E:m/rA:15cCCCCO-OOOHHHHHHH/rB:;;s1s2s3;s1;d1;s3;s4;s2;s2;s2;s3;s3;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.2321,.134,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-2.6651,-.116,0;-.75,-2.1651,0;

Duplicates ChEBI19315_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19315_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19315_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19315_s0.sdf

Formula	C₄H₇O₄
MW	119.1
InChIKey	DGADNPLBVRLJGD-BGWFLWDNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	-1.1857
PSA	77.76
MR	25.4754
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.61771
PM7_Total_Energy_ev	-1769.60999
PM7_Electronic_Energy_ev	-7243.68707
PM7_Dipole_Debye	4.47293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.036
PM7_LUMO_Energy_ev	6.398
PM7_COSMO_Area_square_ang	138.39
PM7_COSMO_Volue_cubic_ang	134.19
PM7_Electron_Affinity_ev	-6.398
PM7_Ionization_Energy_ev	5.036
PM7_Energy_Gap_ev	11.434
PM7_Global_Hardness_ev	5.717
PM7_Global_Softness_ev	0.17491691446562882
PM7_Chemical_Potential_ev	0.681
PM7_Electronigativity_ev	-0.681
PM7_Back_Donation_Energy_ev	-1.42925
PM7_Electrophilicity_ev	0.040559821584747247
OPENEYE_Name	(2~{R})-2,3-dihydroxy-2-methyl-propanoate
SMILES	C(=O)(C(C)(CO)O)[O-]
Canonical_SMILES	OC[C@](C(=O)O)(O)C
InChI	1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1/fC4H7O4/q-1
InChI_3D	1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/t4-/m1/s1
AuxInfo	1/1/N:2,3,1,4,7,5,6,8/E:(6,7)/F:m/E:m/rA:15cCCCCO-OOOHHHHHHH/rB:;;s1s2s3;s1;d1;s3;s4;s2;s2;s2;s3;s3;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.2321,.134,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-2.6651,-.116,0;-.75,-2.1651,0;
Duplicates	ChEBI19315_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19315_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19315_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19315_s0.sdf