CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16689 (5818)

Formula C₅H₁₀O₅

MW 150.13

InChIKey AVGPOAXYRRIZMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -2.7381

PSA 97.99

MR 31.0342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.18471

PM7_Total_Energy_ev -2225.00231

PM7_Electronic_Energy_ev -10432.9922

PM7_Dipole_Debye 2.6816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.591

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 168.82

PM7_COSMO_Volue_cubic_ang 172.96

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 10.591

PM7_Energy_Gap_ev 10.477

PM7_Global_Hardness_ev 5.2385

PM7_Global_Softness_ev 0.19089433998281952

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.309625

PM7_Electrophilicity_ev 2.734490431421208

OPENEYE_Name (2~{R})-2,3,4-trihydroxy-3-(hydroxymethyl)butanal

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

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

InChI 1/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2

InChI_3D 1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(7,8)/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s2;s3;s4;s5;s1;s2;s2;s3;s3;s4;s7;s8;s9;s10;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;.7321,-2.7321,0;-2,-3.4641,0;-1.366,-.366,0;-1.866,-1.2321,0;-.25,.433,0;.116,-1.799,0;-.384,-2.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.067,-1.116,0;1.1651,-2.4821,0;-1.75,-3.8971,0;-1.366,.134,0;-2.299,-1.4821,0;

Duplicates ChEBI16689;ChEBI141348_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16689.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	AVGPOAXYRRIZMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-2.7381
PSA	97.99
MR	31.0342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.18471
PM7_Total_Energy_ev	-2225.00231
PM7_Electronic_Energy_ev	-10432.9922
PM7_Dipole_Debye	2.6816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.591
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	168.82
PM7_COSMO_Volue_cubic_ang	172.96
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	10.591
PM7_Energy_Gap_ev	10.477
PM7_Global_Hardness_ev	5.2385
PM7_Global_Softness_ev	0.19089433998281952
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.309625
PM7_Electrophilicity_ev	2.734490431421208
OPENEYE_Name	(2~{R})-2,3,4-trihydroxy-3-(hydroxymethyl)butanal
SMILES	C(=O)C(C(CO)(CO)O)O
Canonical_SMILES	O=C[C@@H](C(CO)(CO)O)O
InChI	1/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2
InChI_3D	1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(7,8)/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:;;s1;s2s3s4;d1;s2;s3;s4;s5;s1;s2;s2;s3;s3;s4;s7;s8;s9;s10;/rC:;-.134,-2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;.7321,-2.7321,0;-2,-3.4641,0;-1.366,-.366,0;-1.866,-1.2321,0;-.25,.433,0;.116,-1.799,0;-.384,-2.6651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.067,-1.116,0;1.1651,-2.4821,0;-1.75,-3.8971,0;-1.366,.134,0;-2.299,-1.4821,0;
Duplicates	ChEBI16689;ChEBI141348_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16689.sdf