CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190033 (2532201)

Formula C₁₀H₁₆O₆

MW 232.23

InChIKey TXEGUXFQABHNKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP -0.7787

PSA 93.06

MR 52.9636

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.78737

PM7_Total_Energy_ev -3216.76437

PM7_Electronic_Energy_ev -20632.9974

PM7_Dipole_Debye 1.713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.74

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 237.17

PM7_COSMO_Volue_cubic_ang 269.77

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 10.74

PM7_Energy_Gap_ev 10.91

PM7_Global_Hardness_ev 5.455

PM7_Global_Softness_ev 0.18331805682859761

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -1.36375

PM7_Electrophilicity_ev 2.5601489459211733

OPENEYE_Name (3~{S},4~{R},7~{R},8~{R},9~{S})-3,8-dihydroxy-4,7,9-trimethyl-1,5-dioxonane-2,6-dione

SMILES C1(=O)C(C(C(OC(=O)C(C(O1)C)O)C)O)C

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

InChI 1/C10H16O6/c1-4-7(11)5(2)16-10(14)8(12)6(3)15-9(4)13/h4-8,11-12H,1-3H3

InChI_3D 1S/C10H16O6/c1-4-7(11)5(2)16-10(14)8(12)6(3)15-9(4)13/h4-8,11-12H,1-3H3/t4-,5+,6-,7-,8+/m1/s1

AuxInfo 1/0/N:8,10,9,3,7,6,5,4,1,2,16,15,11,12,13,14/rA:32cCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s3;s6;s7;d1;d2;s1s6;s2s7;s4;s5;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;/rC:;1.819,1.8116,0;-.8674,.4975,0;2.4072,1.0021,0;-.8674,1.5025,0;1.819,.1925,0;0,2.01,0;-1.4628,-1.1481,0;3.3345,-.6825,0;.6443,2.7748,0;.0019,-1,0;2.128,2.7627,0;.8672,.5018,0;.8674,1.5025,0;3.1503,1.6713,0;-2.5902,1.1953,0;-1.3599,.5839,0;2.7788,.6675,0;-1.0402,1.9717,0;1.6156,-.2643,0;-.3221,2.3924,0;-.9926,-1.3182,0;-1.933,-.978,0;-1.6329,-1.6183,0;3.5845,-.2495,0;3.7675,-.9325,0;3.0845,-1.1155,0;1.0267,2.4527,0;.2619,3.0969,0;.9664,3.1572,0;3.0463,2.1603,0;-2.9124,1.5777,0;

Duplicates CHEMBL5190033

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190033.sdf

Formula	C₁₀H₁₆O₆
MW	232.23
InChIKey	TXEGUXFQABHNKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	-0.7787
PSA	93.06
MR	52.9636
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.78737
PM7_Total_Energy_ev	-3216.76437
PM7_Electronic_Energy_ev	-20632.9974
PM7_Dipole_Debye	1.713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.74
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	237.17
PM7_COSMO_Volue_cubic_ang	269.77
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	10.74
PM7_Energy_Gap_ev	10.91
PM7_Global_Hardness_ev	5.455
PM7_Global_Softness_ev	0.18331805682859761
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-1.36375
PM7_Electrophilicity_ev	2.5601489459211733
OPENEYE_Name	(3~{S},4~{R},7~{R},8~{R},9~{S})-3,8-dihydroxy-4,7,9-trimethyl-1,5-dioxonane-2,6-dione
SMILES	C1(=O)C(C(C(OC(=O)C(C(O1)C)O)C)O)C
Canonical_SMILES	C[C@H]1OC(=O)[C@H](C)[C@H]([C@@H](OC(=O)[C@H]1O)C)O
InChI	1/C10H16O6/c1-4-7(11)5(2)16-10(14)8(12)6(3)15-9(4)13/h4-8,11-12H,1-3H3
InChI_3D	1S/C10H16O6/c1-4-7(11)5(2)16-10(14)8(12)6(3)15-9(4)13/h4-8,11-12H,1-3H3/t4-,5+,6-,7-,8+/m1/s1
AuxInfo	1/0/N:8,10,9,3,7,6,5,4,1,2,16,15,11,12,13,14/rA:32cCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s3;s6;s7;d1;d2;s1s6;s2s7;s4;s5;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;/rC:;1.819,1.8116,0;-.8674,.4975,0;2.4072,1.0021,0;-.8674,1.5025,0;1.819,.1925,0;0,2.01,0;-1.4628,-1.1481,0;3.3345,-.6825,0;.6443,2.7748,0;.0019,-1,0;2.128,2.7627,0;.8672,.5018,0;.8674,1.5025,0;3.1503,1.6713,0;-2.5902,1.1953,0;-1.3599,.5839,0;2.7788,.6675,0;-1.0402,1.9717,0;1.6156,-.2643,0;-.3221,2.3924,0;-.9926,-1.3182,0;-1.933,-.978,0;-1.6329,-1.6183,0;3.5845,-.2495,0;3.7675,-.9325,0;3.0845,-1.1155,0;1.0267,2.4527,0;.2619,3.0969,0;.9664,3.1572,0;3.0463,2.1603,0;-2.9124,1.5777,0;
Duplicates	CHEMBL5190033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190033.sdf