CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01914 (2148)

Formula C₆H₁₂O₆

MW 180.16

InChIKey GZCGUPFRVQAUEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.6

logP -3.3788

PSA 118.22

MR 36.965

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.39445

PM7_Total_Energy_ev -2670.4883

PM7_Electronic_Energy_ev -13642.556

PM7_Dipole_Debye 4.9548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 195.71

PM7_COSMO_Volue_cubic_ang 206.83

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 10.487

PM7_Global_Hardness_ev 5.2435

PM7_Global_Softness_ev 0.19071231047964146

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.310875

PM7_Electrophilicity_ev 2.539406908553447

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexanal

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

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

InChI 1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2

InChI_3D 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s2;s3;s4;s5;s6;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;/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;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates DB01914;DB04936_t1;DB11735;DB12907;DB12970;DB15087_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01914.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01914.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01914.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	GZCGUPFRVQAUEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.6
logP	-3.3788
PSA	118.22
MR	36.965
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.39445
PM7_Total_Energy_ev	-2670.4883
PM7_Electronic_Energy_ev	-13642.556
PM7_Dipole_Debye	4.9548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	195.71
PM7_COSMO_Volue_cubic_ang	206.83
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	10.487
PM7_Global_Hardness_ev	5.2435
PM7_Global_Softness_ev	0.19071231047964146
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.310875
PM7_Electrophilicity_ev	2.539406908553447
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,3,4,5,6-pentahydroxyhexanal
SMILES	C(=O)C(C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
InChI	1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
InChI_3D	1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s2;s3;s4;s5;s6;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;/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;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	DB01914;DB04936_t1;DB11735;DB12907;DB12970;DB15087_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01914.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01914.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01914.sdf