CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106539_s0 (6906)

Formula C₁₂H₂₀O₆

MW 260.29

InChIKey KEJGAYKWRDILTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 0.3752

PSA 66.38

MR 60.1188

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.2535

PM7_Total_Energy_ev -3515.71902

PM7_Electronic_Energy_ev -25026.83512

PM7_Dipole_Debye 0.37195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.177

PM7_LUMO_Energy_ev 0.985

PM7_COSMO_Area_square_ang 262

PM7_COSMO_Volue_cubic_ang 304.41

PM7_Electron_Affinity_ev -0.985

PM7_Ionization_Energy_ev 10.177

PM7_Energy_Gap_ev 11.162

PM7_Global_Hardness_ev 5.581

PM7_Global_Softness_ev 0.17917935853789643

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.39525

PM7_Electrophilicity_ev 1.8924221465687152

OPENEYE_Name (3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

SMILES C1C(OC(O1)(C)C)C2C(C3C(O2)OC(O3)(C)C)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C

InChI 1/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3

InChI_3D 1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9+,10+/m0/s1

AuxInfo 1/0/N:9,10,11,12,1,2,5,3,4,6,7,8,18,13,14,15,16,17/E:(1,2)(3,4)/rA:38cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s4;;;s7;s7;s8;s8;s1s7;s3s6;s2s7;s4s8;s6s8;s5;s1;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s18;/rC:-2.4726,.4594,0;-1.8901,-.3534,0;-.5843,.8117,0;.9525,.3046,0;;.9571,1.3047,0;-3.4323,-.8479,0;2.4941,.7969,0;-3.8045,-2.5579,0;-4.4262,-.7379,0;3.8004,1.9614,0;3.2338,.124,0;-3.4261,.1537,0;.0074,1.6181,0;-2.4784,-1.1624,0;1.902,-.0093,0;1.9103,1.6088,0;.7045,-1.6019,0;-2.6738,.9172,0;-2.0382,.707,0;-1.5193,-.6889,0;-.9543,1.148,0;.9501,-.1954,0;-.4341,-.2481,0;.9596,1.8047,0;-4.2931,-2.4516,0;-3.3159,-2.6642,0;-3.9108,-3.0465,0;-4.3712,-.241,0;-4.4813,-1.2349,0;-4.9232,-.6829,0;3.4677,2.3346,0;4.1331,1.5881,0;4.1737,2.2941,0;3.5703,.4939,0;2.8974,-.2459,0;3.6037,-.2124,0;.4088,-2.0051,0;

Duplicates CHEMBL106539_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106539_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106539_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106539_s0.sdf

Formula	C₁₂H₂₀O₆
MW	260.29
InChIKey	KEJGAYKWRDILTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	0.3752
PSA	66.38
MR	60.1188
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.2535
PM7_Total_Energy_ev	-3515.71902
PM7_Electronic_Energy_ev	-25026.83512
PM7_Dipole_Debye	0.37195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.177
PM7_LUMO_Energy_ev	0.985
PM7_COSMO_Area_square_ang	262
PM7_COSMO_Volue_cubic_ang	304.41
PM7_Electron_Affinity_ev	-0.985
PM7_Ionization_Energy_ev	10.177
PM7_Energy_Gap_ev	11.162
PM7_Global_Hardness_ev	5.581
PM7_Global_Softness_ev	0.17917935853789643
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.39525
PM7_Electrophilicity_ev	1.8924221465687152
OPENEYE_Name	(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[(4~{S})-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILES	C1C(OC(O1)(C)C)C2C(C3C(O2)OC(O3)(C)C)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C
InChI	1/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3
InChI_3D	1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9+,10+/m0/s1
AuxInfo	1/0/N:9,10,11,12,1,2,5,3,4,6,7,8,18,13,14,15,16,17/E:(1,2)(3,4)/rA:38cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3s4;s4;;;s7;s7;s8;s8;s1s7;s3s6;s2s7;s4s8;s6s8;s5;s1;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s18;/rC:-2.4726,.4594,0;-1.8901,-.3534,0;-.5843,.8117,0;.9525,.3046,0;;.9571,1.3047,0;-3.4323,-.8479,0;2.4941,.7969,0;-3.8045,-2.5579,0;-4.4262,-.7379,0;3.8004,1.9614,0;3.2338,.124,0;-3.4261,.1537,0;.0074,1.6181,0;-2.4784,-1.1624,0;1.902,-.0093,0;1.9103,1.6088,0;.7045,-1.6019,0;-2.6738,.9172,0;-2.0382,.707,0;-1.5193,-.6889,0;-.9543,1.148,0;.9501,-.1954,0;-.4341,-.2481,0;.9596,1.8047,0;-4.2931,-2.4516,0;-3.3159,-2.6642,0;-3.9108,-3.0465,0;-4.3712,-.241,0;-4.4813,-1.2349,0;-4.9232,-.6829,0;3.4677,2.3346,0;4.1331,1.5881,0;4.1737,2.2941,0;3.5703,.4939,0;2.8974,-.2459,0;3.6037,-.2124,0;.4088,-2.0051,0;
Duplicates	CHEMBL106539_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106539_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106539_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106539_s0.sdf