CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19641 (7154)

Formula C₄H₇O₃

MW 103.1

InChIKey BWLBGMIXKSTLSX-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 3

Unbranched_Chain 1

Chiral_Centers 0

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 -0.09

logP -0.1581

PSA 57.53

MR 24.3136

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.91525

PM7_Total_Energy_ev -1474.18016

PM7_Electronic_Energy_ev -5732.37429

PM7_Dipole_Debye 5.6178

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.594

PM7_LUMO_Energy_ev 6.966

PM7_COSMO_Area_square_ang 131.79

PM7_COSMO_Volue_cubic_ang 125.44

PM7_Electron_Affinity_ev -6.966

PM7_Ionization_Energy_ev 4.594

PM7_Energy_Gap_ev 11.56

PM7_Global_Hardness_ev 5.78

PM7_Global_Softness_ev 0.17301038062283736

PM7_Chemical_Potential_ev 1.186

PM7_Electronigativity_ev -1.186

PM7_Back_Donation_Energy_ev -1.445

PM7_Electrophilicity_ev 0.12167785467128028

OPENEYE_Name 2-hydroxy-2-methyl-propanoate

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

Canonical_SMILES OC(=O)C(O)(C)C

InChI 1/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1/fC4H7O3/q-1

InChI_3D 1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(1,2)(5,6)/F:m/E:m/rA:14nCCCCO-OOHHHHHHH/rB:;;s1s2s3;s1;d1;s4;s2;s2;s2;s3;s3;s3;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-2.1651,0;

Duplicates ChEBI19641

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19641.sdf

Formula	C₄H₇O₃
MW	103.1
InChIKey	BWLBGMIXKSTLSX-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	3
Unbranched_Chain	1
Chiral_Centers	0
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	-0.09
logP	-0.1581
PSA	57.53
MR	24.3136
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.91525
PM7_Total_Energy_ev	-1474.18016
PM7_Electronic_Energy_ev	-5732.37429
PM7_Dipole_Debye	5.6178
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.594
PM7_LUMO_Energy_ev	6.966
PM7_COSMO_Area_square_ang	131.79
PM7_COSMO_Volue_cubic_ang	125.44
PM7_Electron_Affinity_ev	-6.966
PM7_Ionization_Energy_ev	4.594
PM7_Energy_Gap_ev	11.56
PM7_Global_Hardness_ev	5.78
PM7_Global_Softness_ev	0.17301038062283736
PM7_Chemical_Potential_ev	1.186
PM7_Electronigativity_ev	-1.186
PM7_Back_Donation_Energy_ev	-1.445
PM7_Electrophilicity_ev	0.12167785467128028
OPENEYE_Name	2-hydroxy-2-methyl-propanoate
SMILES	C(=O)(C(C)(C)O)[O-]
Canonical_SMILES	OC(=O)C(O)(C)C
InChI	1/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1/fC4H7O3/q-1
InChI_3D	1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(1,2)(5,6)/F:m/E:m/rA:14nCCCCO-OOHHHHHHH/rB:;;s1s2s3;s1;d1;s4;s2;s2;s2;s3;s3;s3;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-2.1651,0;
Duplicates	ChEBI19641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19641.sdf