CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27816 (7849)

Formula C₅H₁₀O₄

MW 134.13

InChIKey ASJSAQIRZKANQN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 3

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 -1.57

logP -1.7105

PSA 77.76

MR 29.8344

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.80864

PM7_Total_Energy_ev -1930.38171

PM7_Electronic_Energy_ev -8602.69775

PM7_Dipole_Debye 3.63123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.482

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 161.26

PM7_COSMO_Volue_cubic_ang 159.42

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 10.482

PM7_Energy_Gap_ev 10.361

PM7_Global_Hardness_ev 5.1805

PM7_Global_Softness_ev 0.19303156066016794

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -1.295125

PM7_Electrophilicity_ev 2.712663087539813

OPENEYE_Name (3~{R},4~{S})-3,4,5-trihydroxypentanal

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

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

InChI 1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2

InChI_3D 1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1

AuxInfo 1/0/N:2,1,3,4,5,6,7,8,9/rA:19cCCCCCOOOOHHHHHHHHHH/rB:s1;;s2;s3s4;d1;s3;s4;s5;s1;s2;s2;s3;s3;s4;s5;s7;s8;s9;/rC:;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.5,-4.3301,0;-.134,-2.2321,0;-2.366,-2.0981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.25,-4.7631,0;.299,-1.9821,0;-2.799,-2.3481,0;

Duplicates ChEBI27816;ChEBI28816;ChEBI131350_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27816.sdf

Formula	C₅H₁₀O₄
MW	134.13
InChIKey	ASJSAQIRZKANQN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	3
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	-1.57
logP	-1.7105
PSA	77.76
MR	29.8344
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.80864
PM7_Total_Energy_ev	-1930.38171
PM7_Electronic_Energy_ev	-8602.69775
PM7_Dipole_Debye	3.63123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.482
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	161.26
PM7_COSMO_Volue_cubic_ang	159.42
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	10.482
PM7_Energy_Gap_ev	10.361
PM7_Global_Hardness_ev	5.1805
PM7_Global_Softness_ev	0.19303156066016794
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-1.295125
PM7_Electrophilicity_ev	2.712663087539813
OPENEYE_Name	(3~{R},4~{S})-3,4,5-trihydroxypentanal
SMILES	C(=O)CC(C(CO)O)O
Canonical_SMILES	O[C@@H]([C@H](CO)O)CC=O
InChI	1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2
InChI_3D	1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1
AuxInfo	1/0/N:2,1,3,4,5,6,7,8,9/rA:19cCCCCCOOOOHHHHHHHHHH/rB:s1;;s2;s3s4;d1;s3;s4;s5;s1;s2;s2;s3;s3;s4;s5;s7;s8;s9;/rC:;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.5,-4.3301,0;-.134,-2.2321,0;-2.366,-2.0981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.25,-4.7631,0;.299,-1.9821,0;-2.799,-2.3481,0;
Duplicates	ChEBI27816;ChEBI28816;ChEBI131350_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27816.sdf