CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08831 (8465)

Formula C₆H₁₂O₅

MW 164.16

InChIKey VRYALKFFQXWPIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 3

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 -2.21

logP -2.3496

PSA 97.99

MR 35.8032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.89457

PM7_Total_Energy_ev -2375.51432

PM7_Electronic_Energy_ev -11791.29172

PM7_Dipole_Debye 2.86886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.251

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 187.91

PM7_COSMO_Volue_cubic_ang 191.97

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 10.251

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 2.433720749016975

OPENEYE_Name (3~{R},4~{S},5~{R})-3,4,5,6-tetrahydroxyhexanal

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

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

InChI 1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2

InChI_3D 1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1

AuxInfo 1/0/N:2,1,3,4,5,6,7,8,9,10,11/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;s3;s4;s5;s6;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3,-5.1962,0;-.134,-2.2321,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-3.5,-5.1962,0;.299,-1.9821,0;-1.134,-4.4641,0;-2.366,-1.5981,0;

Duplicates DB08831

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08831.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08831.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08831.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	VRYALKFFQXWPIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	3
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	-2.21
logP	-2.3496
PSA	97.99
MR	35.8032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.89457
PM7_Total_Energy_ev	-2375.51432
PM7_Electronic_Energy_ev	-11791.29172
PM7_Dipole_Debye	2.86886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.251
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	187.91
PM7_COSMO_Volue_cubic_ang	191.97
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	10.251
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	2.433720749016975
OPENEYE_Name	(3~{R},4~{S},5~{R})-3,4,5,6-tetrahydroxyhexanal
SMILES	C(=O)CC(C(C(CO)O)O)O
Canonical_SMILES	O=CC[C@H]([C@@H]([C@@H](CO)O)O)O
InChI	1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2
InChI_3D	1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
AuxInfo	1/0/N:2,1,3,4,5,6,7,8,9,10,11/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;s3;s4;s5;s6;s1;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;s11;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-3,-5.1962,0;-.134,-2.2321,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;-3.5,-5.1962,0;.299,-1.9821,0;-1.134,-4.4641,0;-2.366,-1.5981,0;
Duplicates	DB08831
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08831.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08831.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08831.sdf