CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02264 (2524)

Formula C₆H₁₀O₁₀S

MW 274.2

InChIKey COJBCAMFZDFGFK-ULJANMDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.65

logP -2.2212

PSA 179.2

MR 46.805

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.63827

PM7_Total_Energy_ev -4001.48327

PM7_Electronic_Energy_ev -23928.20764

PM7_Dipole_Debye 1.14902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.767

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 233.04

PM7_COSMO_Volue_cubic_ang 256.51

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 10.767

PM7_Energy_Gap_ev 10.037

PM7_Global_Hardness_ev 5.0185

PM7_Global_Softness_ev 0.19926272790674504

PM7_Chemical_Potential_ev -5.7485

PM7_Electronigativity_ev 5.7485

PM7_Back_Donation_Energy_ev -1.254625

PM7_Electrophilicity_ev 3.292343553850752

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)O)O

Canonical_SMILES O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O

InChI 1/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/f/h9,12H

InChI_3D 1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1

AuxInfo 1/1/N:3,4,2,5,1,6,12,13,7,11,14,8,9,15,10,16,17/E:(9,10)(12,13,14)/F:3,4,2,5,1,6,12,13,11,7,14,15,8,9,10,16,17/E:(13,14)/CRV:17.6/rA:27cCCCCCCOOOOOOOOOOSHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;;;s2s6;s1;s3;s4;s6;;s5;d8d9s15s16;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2132,2.441,0;4.5612,1.1451,0;2.5912,.7997,0;3.5762,.9724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;.8933,2.8253,0;4.7326,1.6148,0;

Duplicates DB02264;DB03935

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02264.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02264.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02264.sdf

Formula	C₆H₁₀O₁₀S
MW	274.2
InChIKey	COJBCAMFZDFGFK-ULJANMDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.65
logP	-2.2212
PSA	179.2
MR	46.805
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.63827
PM7_Total_Energy_ev	-4001.48327
PM7_Electronic_Energy_ev	-23928.20764
PM7_Dipole_Debye	1.14902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.767
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	233.04
PM7_COSMO_Volue_cubic_ang	256.51
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	10.767
PM7_Energy_Gap_ev	10.037
PM7_Global_Hardness_ev	5.0185
PM7_Global_Softness_ev	0.19926272790674504
PM7_Chemical_Potential_ev	-5.7485
PM7_Electronigativity_ev	5.7485
PM7_Back_Donation_Energy_ev	-1.254625
PM7_Electrophilicity_ev	3.292343553850752
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,6-trihydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)O)O
Canonical_SMILES	O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O
InChI	1/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/f/h9,12H
InChI_3D	1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1
AuxInfo	1/1/N:3,4,2,5,1,6,12,13,7,11,14,8,9,15,10,16,17/E:(9,10)(12,13,14)/F:3,4,2,5,1,6,12,13,11,7,14,15,8,9,10,16,17/E:(13,14)/CRV:17.6/rA:27cCCCCCCOOOOOOOOOOSHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;;;s2s6;s1;s3;s4;s6;;s5;d8d9s15s16;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2132,2.441,0;4.5612,1.1451,0;2.5912,.7997,0;3.5762,.9724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;.8933,2.8253,0;4.7326,1.6148,0;
Duplicates	DB02264;DB03935
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02264.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02264.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02264.sdf