CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189238 (103488)

Formula C₆H₁₂O₅

MW 164.16

InChIKey JNAZNWGFTWHNTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP -2.0856

PSA 86.99

MR 35.7264

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.91598

PM7_Total_Energy_ev -2374.77703

PM7_Electronic_Energy_ev -11928.25612

PM7_Dipole_Debye 3.06567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev 0.252

PM7_COSMO_Area_square_ang 188.54

PM7_COSMO_Volue_cubic_ang 195.82

PM7_Electron_Affinity_ev -0.252

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 10.328

PM7_Global_Hardness_ev 5.164

PM7_Global_Softness_ev 0.19364833462432224

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.291

PM7_Electrophilicity_ev 2.3361487219209915

OPENEYE_Name (2~{S},3~{R},4~{S})-2,4,5-trihydroxy-3-methoxy-pentanal

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

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

InChI 1/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3

InChI_3D 1S/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3/t4-,5+,6+/m1/s1

AuxInfo 1/0/N:2,1,3,4,5,6,7,8,9,10,11/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:;;s1;s3;s4s5;d1;s3;s4;s5;s2s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;-2.366,-2.0981,0;-3.0981,.634,0;-.5,-.866,0;-2.2321,.134,0;-1.366,-.366,0;1,0,0;-3.9641,1.134,0;-1,-1.7321,0;-1.7321,1,0;-1.866,-1.2321,0;-.25,.433,0;-1.933,-2.3481,0;-2.799,-1.8481,0;-2.616,-2.5311,0;-3.3481,.201,0;-2.8481,1.067,0;-.067,-1.116,0;-2.4821,-.299,0;-1.116,.067,0;-4.3971,.884,0;-.75,-2.1651,0;-1.9821,1.433,0;

Duplicates ChEBI189238

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189238.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	JNAZNWGFTWHNTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	-2.0856
PSA	86.99
MR	35.7264
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.91598
PM7_Total_Energy_ev	-2374.77703
PM7_Electronic_Energy_ev	-11928.25612
PM7_Dipole_Debye	3.06567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	0.252
PM7_COSMO_Area_square_ang	188.54
PM7_COSMO_Volue_cubic_ang	195.82
PM7_Electron_Affinity_ev	-0.252
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	10.328
PM7_Global_Hardness_ev	5.164
PM7_Global_Softness_ev	0.19364833462432224
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.291
PM7_Electrophilicity_ev	2.3361487219209915
OPENEYE_Name	(2~{S},3~{R},4~{S})-2,4,5-trihydroxy-3-methoxy-pentanal
SMILES	C(=O)C(C(C(CO)O)OC)O
Canonical_SMILES	OC[C@@H]([C@H]([C@@H](C=O)O)OC)O
InChI	1/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3
InChI_3D	1S/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3/t4-,5+,6+/m1/s1
AuxInfo	1/0/N:2,1,3,4,5,6,7,8,9,10,11/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:;;s1;s3;s4s5;d1;s3;s4;s5;s2s6;s1;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;-2.366,-2.0981,0;-3.0981,.634,0;-.5,-.866,0;-2.2321,.134,0;-1.366,-.366,0;1,0,0;-3.9641,1.134,0;-1,-1.7321,0;-1.7321,1,0;-1.866,-1.2321,0;-.25,.433,0;-1.933,-2.3481,0;-2.799,-1.8481,0;-2.616,-2.5311,0;-3.3481,.201,0;-2.8481,1.067,0;-.067,-1.116,0;-2.4821,-.299,0;-1.116,.067,0;-4.3971,.884,0;-.75,-2.1651,0;-1.9821,1.433,0;
Duplicates	ChEBI189238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189238.sdf