CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16023_t1 (5344)

Formula C₄H₈O₄

MW 120.1

InChIKey YTBSYETUWUMLBZ-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 2

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 -1.66

logP -2.1006

PSA 77.76

MR 25.0274

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.81956

PM7_Total_Energy_ev -1780.13386

PM7_Electronic_Energy_ev -7297.9589

PM7_Dipole_Debye 4.47612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 144.8

PM7_COSMO_Volue_cubic_ang 140.59

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 10.244

PM7_Global_Hardness_ev 5.122

PM7_Global_Softness_ev 0.1952362358453729

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -1.2805

PM7_Electrophilicity_ev 2.6072065599375245

OPENEYE_Name (2~{S},3~{R})-2,3,4-trihydroxybutanal

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

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

InChI 1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2

InChI_3D 1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1

AuxInfo 1/0/N:2,3,1,4,6,7,5,8/rA:16cCCCCOOOOHHHHHHHH/rB:s1;;s1s3;s1;d2;s3;s4;s1;s2;s3;s3;s4;s5;s7;s8;/rC:;1,0,0;-2,0,0;-1,0,0;0,-1,0;1.5,-.866,0;-3,0,0;-1,1,0;0,.5,0;1.25,.433,0;-2,.5,0;-2,-.5,0;-1,-.5,0;.433,-1.25,0;-3.25,.433,0;-.567,1.25,0;

Duplicates ChEBI16023_t1;ChEBI21288;ChEBI21405;ChEBI23958_s0_t1;ChEBI27913_t1;ChEBI28587

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t1.sdf

Formula	C₄H₈O₄
MW	120.1
InChIKey	YTBSYETUWUMLBZ-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	2
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	-1.66
logP	-2.1006
PSA	77.76
MR	25.0274
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.81956
PM7_Total_Energy_ev	-1780.13386
PM7_Electronic_Energy_ev	-7297.9589
PM7_Dipole_Debye	4.47612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	144.8
PM7_COSMO_Volue_cubic_ang	140.59
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	10.244
PM7_Global_Hardness_ev	5.122
PM7_Global_Softness_ev	0.1952362358453729
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-1.2805
PM7_Electrophilicity_ev	2.6072065599375245
OPENEYE_Name	(2~{S},3~{R})-2,3,4-trihydroxybutanal
SMILES	C(C=O)(C(CO)O)O
Canonical_SMILES	OC[C@H]([C@@H](C=O)O)O
InChI	1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2
InChI_3D	1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1
AuxInfo	1/0/N:2,3,1,4,6,7,5,8/rA:16cCCCCOOOOHHHHHHHH/rB:s1;;s1s3;s1;d2;s3;s4;s1;s2;s3;s3;s4;s5;s7;s8;/rC:;1,0,0;-2,0,0;-1,0,0;0,-1,0;1.5,-.866,0;-3,0,0;-1,1,0;0,.5,0;1.25,.433,0;-2,.5,0;-2,-.5,0;-1,-.5,0;.433,-1.25,0;-3.25,.433,0;-.567,1.25,0;
Duplicates	ChEBI16023_t1;ChEBI21288;ChEBI21405;ChEBI23958_s0_t1;ChEBI27913_t1;ChEBI28587
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16023_t1.sdf