CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02961 (3242)

Formula C₆H₁₂O₅

MW 164.16

InChIKey PNNNRSAQSRJVSB-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 8

Unbranched_Chain 2

Chiral_Centers 4

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 -1.42

logP -2.3512

PSA 97.99

MR 35.8032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.20173

PM7_Total_Energy_ev -2375.43402

PM7_Electronic_Energy_ev -11821.17503

PM7_Dipole_Debye 4.20758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.394

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 186.6

PM7_COSMO_Volue_cubic_ang 193.03

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 10.394

PM7_Energy_Gap_ev 10.546

PM7_Global_Hardness_ev 5.273

PM7_Global_Softness_ev 0.18964536317087047

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.31825

PM7_Electrophilicity_ev 2.4866907832353498

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

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

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

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

InChI_3D 1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1

AuxInfo 1/0/N:2,1,4,3,6,5,7,9,8,11,10/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s3;s4;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates DB02961;DB15236

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02961.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02961.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02961.sdf

Formula	C₆H₁₂O₅
MW	164.16
InChIKey	PNNNRSAQSRJVSB-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	8
Unbranched_Chain	2
Chiral_Centers	4
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	-1.42
logP	-2.3512
PSA	97.99
MR	35.8032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.20173
PM7_Total_Energy_ev	-2375.43402
PM7_Electronic_Energy_ev	-11821.17503
PM7_Dipole_Debye	4.20758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.394
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	186.6
PM7_COSMO_Volue_cubic_ang	193.03
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	10.394
PM7_Energy_Gap_ev	10.546
PM7_Global_Hardness_ev	5.273
PM7_Global_Softness_ev	0.18964536317087047
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.31825
PM7_Electrophilicity_ev	2.4866907832353498
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-2,3,4,5-tetrahydroxyhexanal
SMILES	C(=O)C(C(C(C(C)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O
InChI	1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3
InChI_3D	1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1
AuxInfo	1/0/N:2,1,4,3,6,5,7,9,8,11,10/rA:23cCCCCCCOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s3;s4;s5;s6;s1;s2;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	DB02961;DB15236
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02961.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02961.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02961.sdf