CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6182 (2722)

Formula C₅H₁₀O₅

MW 150.13

InChIKey PYMYPHUHKUWMLA-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 3

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 -1.96

logP -2.7397

PSA 97.99

MR 30.9962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.03223

PM7_Total_Energy_ev -2225.18932

PM7_Electronic_Energy_ev -10210.83872

PM7_Dipole_Debye 5.4917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev 0.245

PM7_COSMO_Area_square_ang 173.28

PM7_COSMO_Volue_cubic_ang 173.46

PM7_Electron_Affinity_ev -0.245

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 10.303

PM7_Global_Hardness_ev 5.1515

PM7_Global_Softness_ev 0.1941182179947588

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.287875

PM7_Electrophilicity_ev 2.3365759730175677

OPENEYE_Name (2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentanal

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

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

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

InChI_3D 1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:;s1;s2;s3s4;d1;s2;s3;s4;s5;s1;s2;s2;s3;s4;s5;s7;s8;s9;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3,-4.3301,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;

Duplicates ChEBI6182;ChEBI15936;ChEBI16789;ChEBI16880_t1;ChEBI17140_t1;ChEBI17173_t1;ChEBI17399_t1;ChEBI17979;ChEBI28480;ChEBI46983;ChEBI47014;ChEBI47015;ChEBI143528_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6182.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6182.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6182.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	PYMYPHUHKUWMLA-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	3
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	-1.96
logP	-2.7397
PSA	97.99
MR	30.9962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.03223
PM7_Total_Energy_ev	-2225.18932
PM7_Electronic_Energy_ev	-10210.83872
PM7_Dipole_Debye	5.4917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	0.245
PM7_COSMO_Area_square_ang	173.28
PM7_COSMO_Volue_cubic_ang	173.46
PM7_Electron_Affinity_ev	-0.245
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	10.303
PM7_Global_Hardness_ev	5.1515
PM7_Global_Softness_ev	0.1941182179947588
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.287875
PM7_Electrophilicity_ev	2.3365759730175677
OPENEYE_Name	(2~{R},3~{S},4~{S})-2,3,4,5-tetrahydroxypentanal
SMILES	C(=O)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@@H]([C@@H]([C@H](C=O)O)O)O
InChI	1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2
InChI_3D	1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:;s1;s2;s3s4;d1;s2;s3;s4;s5;s1;s2;s2;s3;s4;s5;s7;s8;s9;s10;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-2.5,-4.3301,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3,-4.3301,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;
Duplicates	ChEBI6182;ChEBI15936;ChEBI16789;ChEBI16880_t1;ChEBI17140_t1;ChEBI17173_t1;ChEBI17399_t1;ChEBI17979;ChEBI28480;ChEBI46983;ChEBI47014;ChEBI47015;ChEBI143528_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6182.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6182.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6182.sdf