CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11805_s0 (4817)

Formula C₄H₇O₃

MW 103.1

InChIKey DBXBTMSZEOQQDU-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 2

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 -0.16

logP -0.3006

PSA 57.53

MR 24.2756

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.02378

PM7_Total_Energy_ev -1473.93411

PM7_Electronic_Energy_ev -5598.49738

PM7_Dipole_Debye 6.91286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.496

PM7_LUMO_Energy_ev 6.573

PM7_COSMO_Area_square_ang 134.1

PM7_COSMO_Volue_cubic_ang 125.86

PM7_Electron_Affinity_ev -6.573

PM7_Ionization_Energy_ev 4.496

PM7_Energy_Gap_ev 11.069

PM7_Global_Hardness_ev 5.5345

PM7_Global_Softness_ev 0.18068479537446924

PM7_Chemical_Potential_ev 1.0385

PM7_Electronigativity_ev -1.0385

PM7_Back_Donation_Energy_ev -1.383625

PM7_Electrophilicity_ev 0.09743267232812358

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

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

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

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

InChI_3D 1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,7,5,6/E:(6,7)/F:m/E:m/rA:14cCCCCO-OOHHHHHHH/rB:;;s1s2s3;s1;d1;s3;s2;s2;s2;s3;s3;s4;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.2321,.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-2.6651,-.116,0;

Duplicates ChEBI11805_s0;ChEBI62638;ChEBI141211

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11805_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11805_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11805_s0.sdf

Formula	C₄H₇O₃
MW	103.1
InChIKey	DBXBTMSZEOQQDU-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	2
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	-0.16
logP	-0.3006
PSA	57.53
MR	24.2756
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.02378
PM7_Total_Energy_ev	-1473.93411
PM7_Electronic_Energy_ev	-5598.49738
PM7_Dipole_Debye	6.91286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.496
PM7_LUMO_Energy_ev	6.573
PM7_COSMO_Area_square_ang	134.1
PM7_COSMO_Volue_cubic_ang	125.86
PM7_Electron_Affinity_ev	-6.573
PM7_Ionization_Energy_ev	4.496
PM7_Energy_Gap_ev	11.069
PM7_Global_Hardness_ev	5.5345
PM7_Global_Softness_ev	0.18068479537446924
PM7_Chemical_Potential_ev	1.0385
PM7_Electronigativity_ev	-1.0385
PM7_Back_Donation_Energy_ev	-1.383625
PM7_Electrophilicity_ev	0.09743267232812358
OPENEYE_Name	(2~{S})-3-hydroxy-2-methyl-propanoate
SMILES	C(=O)(C(C)CO)[O-]
Canonical_SMILES	OC[C@@H](C(=O)O)C
InChI	1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1
InChI_3D	1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,7,5,6/E:(6,7)/F:m/E:m/rA:14cCCCCO-OOHHHHHHH/rB:;;s1s2s3;s1;d1;s3;s2;s2;s2;s3;s3;s4;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-2.2321,.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-2.6651,-.116,0;
Duplicates	ChEBI11805_s0;ChEBI62638;ChEBI141211
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11805_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11805_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11805_s0.sdf