CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109577_t1 (10299)

Formula C₁₃H₁₂O₆

MW 264.23

InChIKey LHCMDDNHJXPWLS-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 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.5401

PSA 100.13

MR 64.6483

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.15804

PM7_Total_Energy_ev -3529.03275

PM7_Electronic_Energy_ev -21547.40083

PM7_Dipole_Debye 3.20427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 275.35

PM7_COSMO_Volue_cubic_ang 288.39

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 2.4858424500114915

OPENEYE_Name benzyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carboxylate

SMILES c1ccc(cc1)COC(=O)c2c(oc(c2O)CO)O

Canonical_SMILES OCc1oc(c(c1O)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/h1-5,14-15,17H,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/h1-5,14-15,17H,6-7H2

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:31nCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s7;d9;s6;s11;s9;d10;s8s11;s8;s13;s10s12;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;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;2.2648,1.2595,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;3.2163,1.5672,0;-.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;-1.1763,-2.2361,0;-.368,-2.825,0;2.1109,1.7352,0;2.4186,.7837,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;

Duplicates CHEMBL109577_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t1.sdf

Formula	C₁₃H₁₂O₆
MW	264.23
InChIKey	LHCMDDNHJXPWLS-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	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.5401
PSA	100.13
MR	64.6483
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.15804
PM7_Total_Energy_ev	-3529.03275
PM7_Electronic_Energy_ev	-21547.40083
PM7_Dipole_Debye	3.20427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	275.35
PM7_COSMO_Volue_cubic_ang	288.39
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	2.4858424500114915
OPENEYE_Name	benzyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carboxylate
SMILES	c1ccc(cc1)COC(=O)c2c(oc(c2O)CO)O
Canonical_SMILES	OCc1oc(c(c1O)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/h1-5,14-15,17H,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/h1-5,14-15,17H,6-7H2
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:31nCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s7;d9;s6;s11;s9;d10;s8s11;s8;s13;s10s12;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;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;2.2648,1.2595,0;1.5883,-.8097,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.2577,1.2604,0;3.2163,1.5672,0;-.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;-1.1763,-2.2361,0;-.368,-2.825,0;2.1109,1.7352,0;2.4186,.7837,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;
Duplicates	CHEMBL109577_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109577_t1.sdf