CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109577_t0 (10298)

Formula C₁₃H₁₂O₆

MW 264.23

InChIKey KCNGANCZMIVGOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 0.4596

PSA 93.06

MR 62.9656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.21625

PM7_Total_Energy_ev -3529.2352

PM7_Electronic_Energy_ev -21518.90151

PM7_Dipole_Debye 5.26948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 277.98

PM7_COSMO_Volue_cubic_ang 293.86

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 3.051679490124024

OPENEYE_Name benzyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate

SMILES c1ccc(cc1)COC(=O)C2=C(OC(C2=O)CO)O

Canonical_SMILES OC[C@H]1OC(=C(C1=O)C(=O)OCc1ccccc1)O

InChI 1/C13H12O6/c14-6-9-11(15)10(13(17)19-9)12(16)18-7-8-4-2-1-3-5-8/h1-5,9,14,17H,6-7H2

InChI_3D 1S/C13H12O6/c14-6-9-11(15)10(13(17)19-9)12(16)18-7-8-4-2-1-3-5-8/h1-5,9,14,17H,6-7H2/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,13,12,6,11,7,9,10,8,18,14,15,17,19,16/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s7;s9;s6;s11;d9;d10;s8s11;s8;s13;s10s12;s1;s2;s3;s4;s5;s11;s12;s12;s13;s13;s17;s18;/rC:-2.5448,-4.9637,0;-2.953,-4.0508,0;-1.5507,-5.0724,0;-2.3611,-3.2383,0;-.9588,-4.26,0;-1.361,-3.3388,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-.7722,-2.5306,0;2.1899,2.4664,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;-.1833,-1.7223,0;-2.8392,-5.3678,0;-3.4503,-3.9986,0;-1.3486,-5.5298,0;-2.5652,-2.7819,0;-.4618,-4.3144,0;1.7697,.7476,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.7572,2.7169,0;2.6227,2.216,0;-1.6291,.9257,0;2.4413,3.7652,0;

Duplicates CHEMBL109577_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t0.sdf

Formula	C₁₃H₁₂O₆
MW	264.23
InChIKey	KCNGANCZMIVGOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	0.4596
PSA	93.06
MR	62.9656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.21625
PM7_Total_Energy_ev	-3529.2352
PM7_Electronic_Energy_ev	-21518.90151
PM7_Dipole_Debye	5.26948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	277.98
PM7_COSMO_Volue_cubic_ang	293.86
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	3.051679490124024
OPENEYE_Name	benzyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2=C(OC(C2=O)CO)O
Canonical_SMILES	OC[C@H]1OC(=C(C1=O)C(=O)OCc1ccccc1)O
InChI	1/C13H12O6/c14-6-9-11(15)10(13(17)19-9)12(16)18-7-8-4-2-1-3-5-8/h1-5,9,14,17H,6-7H2
InChI_3D	1S/C13H12O6/c14-6-9-11(15)10(13(17)19-9)12(16)18-7-8-4-2-1-3-5-8/h1-5,9,14,17H,6-7H2/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,13,12,6,11,7,9,10,8,18,14,15,17,19,16/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s7;s9;s6;s11;d9;d10;s8s11;s8;s13;s10s12;s1;s2;s3;s4;s5;s11;s12;s12;s13;s13;s17;s18;/rC:-2.5448,-4.9637,0;-2.953,-4.0508,0;-1.5507,-5.0724,0;-2.3611,-3.2383,0;-.9588,-4.26,0;-1.361,-3.3388,0;;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;1.3133,.9518,0;-.7722,-2.5306,0;2.1899,2.4664,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;2.6908,3.3319,0;-.1833,-1.7223,0;-2.8392,-5.3678,0;-3.4503,-3.9986,0;-1.3486,-5.5298,0;-2.5652,-2.7819,0;-.4618,-4.3144,0;1.7697,.7476,0;-1.1763,-2.2361,0;-.368,-2.825,0;1.7572,2.7169,0;2.6227,2.216,0;-1.6291,.9257,0;2.4413,3.7652,0;
Duplicates	CHEMBL109577_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t0.sdf