CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50129 (14325)

Formula C₄H₈O₃

MW 104.11

InChIKey BWLBGMIXKSTLSX-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.58

logP -0.1581

PSA 57.53

MR 24.3136

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.23806

PM7_Total_Energy_ev -1486.0423

PM7_Electronic_Energy_ev -5945.75297

PM7_Dipole_Debye 2.35677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.944

PM7_LUMO_Energy_ev 0.414

PM7_COSMO_Area_square_ang 135.17

PM7_COSMO_Volue_cubic_ang 129.16

PM7_Electron_Affinity_ev -0.414

PM7_Ionization_Energy_ev 10.944

PM7_Energy_Gap_ev 11.358

PM7_Global_Hardness_ev 5.679

PM7_Global_Softness_ev 0.17608733932030288

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.41975

PM7_Electrophilicity_ev 2.4405903328050713

OPENEYE_Name 2-hydroxy-2-methyl-propanoic acid

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)/f/h5H

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:2,3,1,4,6,5,7/E:(1,2)/rA:15nCCCCOOOHHHHHHHH/rB:;;s1s2s3;d1;s1;s4;s2;s2;s2;s3;s3;s3;s6;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-.75,-2.1651,0;

Duplicates ChEBI50129

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50129.sdf

Formula	C₄H₈O₃
MW	104.11
InChIKey	BWLBGMIXKSTLSX-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.58
logP	-0.1581
PSA	57.53
MR	24.3136
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.23806
PM7_Total_Energy_ev	-1486.0423
PM7_Electronic_Energy_ev	-5945.75297
PM7_Dipole_Debye	2.35677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.944
PM7_LUMO_Energy_ev	0.414
PM7_COSMO_Area_square_ang	135.17
PM7_COSMO_Volue_cubic_ang	129.16
PM7_Electron_Affinity_ev	-0.414
PM7_Ionization_Energy_ev	10.944
PM7_Energy_Gap_ev	11.358
PM7_Global_Hardness_ev	5.679
PM7_Global_Softness_ev	0.17608733932030288
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.41975
PM7_Electrophilicity_ev	2.4405903328050713
OPENEYE_Name	2-hydroxy-2-methyl-propanoic acid
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)/f/h5H
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:2,3,1,4,6,5,7/E:(1,2)/rA:15nCCCCOOOHHHHHHHH/rB:;;s1s2s3;d1;s1;s4;s2;s2;s2;s3;s3;s3;s6;s7;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;-.5,.866,0;-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;-.25,1.299,0;-.75,-2.1651,0;
Duplicates	ChEBI50129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50129.sdf