CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16621 (13048)

Formula C₁₂H₂₂O₁₂

MW 358.3

InChIKey JYTUSYBCFIZPBE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.77

logP -5.6689

PSA 217.6

MR 70.9202

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.10874

PM7_Total_Energy_ev -5314.43326

PM7_Electronic_Energy_ev -41609.55565

PM7_Dipole_Debye 5.54899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.47

PM7_LUMO_Energy_ev 0.568

PM7_COSMO_Area_square_ang 312.12

PM7_COSMO_Volue_cubic_ang 384.42

PM7_Electron_Affinity_ev -0.568

PM7_Ionization_Energy_ev 10.47

PM7_Energy_Gap_ev 11.038

PM7_Global_Hardness_ev 5.519

PM7_Global_Softness_ev 0.1811922449719152

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.37975

PM7_Electrophilicity_ev 2.22072848342091

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

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

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

InChI 1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/f/h21H

InChI_3D 1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

AuxInfo 1/1/N:8,7,10,5,3,2,11,9,4,12,1,6,20,19,22,17,16,23,21,18,13,15,14,24/E:(21,22)/F:8,7,10,5,3,2,11,9,4,12,1,6,20,19,22,17,16,23,21,18,15,13,14,24/rA:46cCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;d1;s5s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s6s12;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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;3.4356,2.688,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-2.0247,3.7768,0;0,2.0104,0;-1.4259,5.402,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;4.3739,2.3422,0;-.6635,3.1325,0;2.1516,2.0953,0;.9663,4.6634,0;1.2132,2.441,0;-.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;3.6085,3.1571,0;3.2628,2.2188,0;-.1449,4.54,0;2.6701,3.5028,0;.4477,3.2559,0;1.7318,3.8486,0;-1.895,5.5749,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;4.7582,2.6621,0;-1.1562,3.0476,0;2.4714,1.711,0;.6464,5.0477,0;

Duplicates DB16621

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16621.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16621.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16621.sdf

Formula	C₁₂H₂₂O₁₂
MW	358.3
InChIKey	JYTUSYBCFIZPBE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.77
logP	-5.6689
PSA	217.6
MR	70.9202
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.10874
PM7_Total_Energy_ev	-5314.43326
PM7_Electronic_Energy_ev	-41609.55565
PM7_Dipole_Debye	5.54899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.47
PM7_LUMO_Energy_ev	0.568
PM7_COSMO_Area_square_ang	312.12
PM7_COSMO_Volue_cubic_ang	384.42
PM7_Electron_Affinity_ev	-0.568
PM7_Ionization_Energy_ev	10.47
PM7_Energy_Gap_ev	11.038
PM7_Global_Hardness_ev	5.519
PM7_Global_Softness_ev	0.1811922449719152
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.37975
PM7_Electrophilicity_ev	2.22072848342091
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2,3,5,6-tetrahydroxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoic acid
SMILES	C(=O)(C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/f/h21H
InChI_3D	1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
AuxInfo	1/1/N:8,7,10,5,3,2,11,9,4,12,1,6,20,19,22,17,16,23,21,18,13,15,14,24/E:(21,22)/F:8,7,10,5,3,2,11,9,4,12,1,6,20,19,22,17,16,23,21,18,15,13,14,24/rA:46cCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;d1;s5s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s6s12;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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;3.4356,2.688,0;-.3178,4.0708,0;2.4973,3.0337,0;.6206,3.7251,0;1.5589,3.3794,0;-2.0247,3.7768,0;0,2.0104,0;-1.4259,5.402,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;4.3739,2.3422,0;-.6635,3.1325,0;2.1516,2.0953,0;.9663,4.6634,0;1.2132,2.441,0;-.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;3.6085,3.1571,0;3.2628,2.2188,0;-.1449,4.54,0;2.6701,3.5028,0;.4477,3.2559,0;1.7318,3.8486,0;-1.895,5.5749,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;4.7582,2.6621,0;-1.1562,3.0476,0;2.4714,1.711,0;.6464,5.0477,0;
Duplicates	DB16621
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16621.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16621.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16621.sdf