CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12767 (10553)

Formula C₁₁H₂₀O₁₀

MW 312.27

InChIKey BYZQBCIYLALLPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.7

logP -4.9155

PSA 177.14

MR 63.3796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.70542

PM7_Total_Energy_ev -4573.37251

PM7_Electronic_Energy_ev -32244.04678

PM7_Dipole_Debye 6.51897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.922

PM7_LUMO_Energy_ev 0.518

PM7_COSMO_Area_square_ang 297.82

PM7_COSMO_Volue_cubic_ang 351.12

PM7_Electron_Affinity_ev -0.518

PM7_Ionization_Energy_ev 9.922

PM7_Energy_Gap_ev 10.44

PM7_Global_Hardness_ev 5.22

PM7_Global_Softness_ev 0.19157088122605365

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -1.305

PM7_Electrophilicity_ev 2.11770153256705

OPENEYE_Name (2~{R},3~{R},4~{R})-2,3,5-trihydroxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pentanal

SMILES C(=O)C(C(C(CO)OC1C(C(C(C(O1)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h1,4-11,13-19H,2-3H2

InChI_3D 1S/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+/m0/s1

AuxInfo 1/0/N:1,8,7,9,10,5,11,3,2,4,6,12,18,17,19,20,15,14,16,21,13/rA:41cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9s10;d1;s5s6;s2;s3;s4;s7;s8;s9;s11;s6s10;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;/rC:-1.2561,4.4165,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.4973,3.0337,0;-.3178,4.0708,0;1.5589,3.3794,0;.6206,3.7251,0;-2.0247,3.7768,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.4356,2.688,0;-.6635,3.1325,0;.9663,4.6634,0;1.2132,2.441,0;-1.341,4.9093,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.6701,3.5028,0;2.3244,2.5645,0;-.1449,4.54,0;1.7318,3.8486,0;.4477,3.2559,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.8199,3.0078,0;-1.1562,3.0476,0;.6464,5.0477,0;

Duplicates DB12767

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12767.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12767.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12767.sdf

Formula	C₁₁H₂₀O₁₀
MW	312.27
InChIKey	BYZQBCIYLALLPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.7
logP	-4.9155
PSA	177.14
MR	63.3796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.70542
PM7_Total_Energy_ev	-4573.37251
PM7_Electronic_Energy_ev	-32244.04678
PM7_Dipole_Debye	6.51897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.922
PM7_LUMO_Energy_ev	0.518
PM7_COSMO_Area_square_ang	297.82
PM7_COSMO_Volue_cubic_ang	351.12
PM7_Electron_Affinity_ev	-0.518
PM7_Ionization_Energy_ev	9.922
PM7_Energy_Gap_ev	10.44
PM7_Global_Hardness_ev	5.22
PM7_Global_Softness_ev	0.19157088122605365
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-1.305
PM7_Electrophilicity_ev	2.11770153256705
OPENEYE_Name	(2~{R},3~{R},4~{R})-2,3,5-trihydroxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-pentanal
SMILES	C(=O)C(C(C(CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h1,4-11,13-19H,2-3H2
InChI_3D	1S/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h1,4-11,13-19H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+/m0/s1
AuxInfo	1/0/N:1,8,7,9,10,5,11,3,2,4,6,12,18,17,19,20,15,14,16,21,13/rA:41cCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9s10;d1;s5s6;s2;s3;s4;s7;s8;s9;s11;s6s10;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s20;/rC:-1.2561,4.4165,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.4973,3.0337,0;-.3178,4.0708,0;1.5589,3.3794,0;.6206,3.7251,0;-2.0247,3.7768,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.4356,2.688,0;-.6635,3.1325,0;.9663,4.6634,0;1.2132,2.441,0;-1.341,4.9093,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.6701,3.5028,0;2.3244,2.5645,0;-.1449,4.54,0;1.7318,3.8486,0;.4477,3.2559,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.8199,3.0078,0;-1.1562,3.0476,0;.6464,5.0477,0;
Duplicates	DB12767
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12767.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12767.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12767.sdf