CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16023_t0 (5343)

Formula C₄H₈O₄

MW 120.1

InChIKey UQPHVQVXLPRNCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.95

logP -2.099

PSA 77.76

MR 25.0274

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.02188

PM7_Total_Energy_ev -1780.37799

PM7_Electronic_Energy_ev -7271.66943

PM7_Dipole_Debye 2.46016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 144.5

PM7_COSMO_Volue_cubic_ang 138.25

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 10.401

PM7_Global_Hardness_ev 5.2005

PM7_Global_Softness_ev 0.19228920296125374

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -1.300125

PM7_Electrophilicity_ev 2.826988390539371

OPENEYE_Name (3~{R})-1,3,4-trihydroxybutan-2-one

SMILES C(=O)(CO)C(CO)O

Canonical_SMILES OCC(=O)[C@@H](CO)O

InChI 1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2

InChI_3D 1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1

AuxInfo 1/0/N:3,2,4,1,7,6,8,5/rA:16cCCCCOOOOHHHHHHHH/rB:s1;;s1s3;d1;s2;s3;s4;s2;s2;s3;s3;s4;s6;s7;s8;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1.5,2.5981,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.75,-2.1651,0;-1.25,3.0311,0;.799,1.116,0;

Duplicates ChEBI16023_t0;ChEBI23958_s0_t0;ChEBI27913_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t0.sdf

Formula	C₄H₈O₄
MW	120.1
InChIKey	UQPHVQVXLPRNCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.95
logP	-2.099
PSA	77.76
MR	25.0274
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.02188
PM7_Total_Energy_ev	-1780.37799
PM7_Electronic_Energy_ev	-7271.66943
PM7_Dipole_Debye	2.46016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	144.5
PM7_COSMO_Volue_cubic_ang	138.25
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	10.401
PM7_Global_Hardness_ev	5.2005
PM7_Global_Softness_ev	0.19228920296125374
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-1.300125
PM7_Electrophilicity_ev	2.826988390539371
OPENEYE_Name	(3~{R})-1,3,4-trihydroxybutan-2-one
SMILES	C(=O)(CO)C(CO)O
Canonical_SMILES	OCC(=O)[C@@H](CO)O
InChI	1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2
InChI_3D	1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1
AuxInfo	1/0/N:3,2,4,1,7,6,8,5/rA:16cCCCCOOOOHHHHHHHH/rB:s1;;s1s3;d1;s2;s3;s4;s2;s2;s3;s3;s4;s6;s7;s8;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1.5,2.5981,0;.366,1.366,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.75,-2.1651,0;-1.25,3.0311,0;.799,1.116,0;
Duplicates	ChEBI16023_t0;ChEBI23958_s0_t0;ChEBI27913_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t0.sdf