CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108088_t0 (8651)

Formula C₁₂H₁₆O₆

MW 256.25

InChIKey LHMHHNMEPIOLNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

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 0.98

logP 0.5921

PSA 93.06

MR 60.3996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.25857

PM7_Total_Energy_ev -3461.50517

PM7_Electronic_Energy_ev -21864.27121

PM7_Dipole_Debye 1.56455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.357

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 272.17

PM7_COSMO_Volue_cubic_ang 290.42

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 10.357

PM7_Energy_Gap_ev 9.668

PM7_Global_Hardness_ev 4.834

PM7_Global_Softness_ev 0.2068680182043856

PM7_Chemical_Potential_ev -5.523

PM7_Electronigativity_ev 5.523

PM7_Back_Donation_Energy_ev -1.2085

PM7_Electrophilicity_ev 3.155102296235002

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

SMILES C1(=C(OC(C1=O)CO)O)C(=O)OC2CCCCC2

Canonical_SMILES OC[C@H]1OC(=C(C1=O)C(=O)OC1CCCCC1)O

InChI 1/C12H16O6/c13-6-8-10(14)9(12(16)18-8)11(15)17-7-4-2-1-3-5-7/h7-8,13,16H,1-6H2

InChI_3D 1S/C12H16O6/c13-6-8-10(14)9(12(16)18-8)11(15)17-7-4-2-1-3-5-7/h7-8,13,16H,1-6H2/t8-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,12,11,10,1,3,4,2,17,13,14,16,18,15/E:(2,3)(4,5)/rA:34cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;s5;s5;s6;s7;s3;s8s9;s10;d3;d4;s2s10;s2;s12;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s16;s17;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.0722,-5.1422,0;-.2419,-4.5848,0;-1.9726,-4.707,0;-.3127,-3.5821,0;-2.0434,-3.7043,0;1.3133,.9518,0;-1.2138,-3.1368,0;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;-1.3655,-5.5471,0;-.725,-5.5019,0;-.0391,-5.0419,0;.2433,-4.464,0;-2.47,-4.6555,0;-2.1092,-5.188,0;.1845,-3.635,0;-.1733,-3.1019,0;-2.2489,-3.2484,0;-2.5282,-3.8265,0;1.7697,.7476,0;-1.5621,-2.778,0;1.7572,2.7169,0;2.6227,2.216,0;-1.6291,.9257,0;2.4413,3.7652,0;

Duplicates CHEMBL108088_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t0.sdf

Formula	C₁₂H₁₆O₆
MW	256.25
InChIKey	LHMHHNMEPIOLNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
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	0.98
logP	0.5921
PSA	93.06
MR	60.3996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.25857
PM7_Total_Energy_ev	-3461.50517
PM7_Electronic_Energy_ev	-21864.27121
PM7_Dipole_Debye	1.56455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.357
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	272.17
PM7_COSMO_Volue_cubic_ang	290.42
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	10.357
PM7_Energy_Gap_ev	9.668
PM7_Global_Hardness_ev	4.834
PM7_Global_Softness_ev	0.2068680182043856
PM7_Chemical_Potential_ev	-5.523
PM7_Electronigativity_ev	5.523
PM7_Back_Donation_Energy_ev	-1.2085
PM7_Electrophilicity_ev	3.155102296235002
OPENEYE_Name	cyclohexyl (5~{R})-2-hydroxy-5-(hydroxymethyl)-4-oxo-furan-3-carboxylate
SMILES	C1(=C(OC(C1=O)CO)O)C(=O)OC2CCCCC2
Canonical_SMILES	OC[C@H]1OC(=C(C1=O)C(=O)OC1CCCCC1)O
InChI	1/C12H16O6/c13-6-8-10(14)9(12(16)18-8)11(15)17-7-4-2-1-3-5-7/h7-8,13,16H,1-6H2
InChI_3D	1S/C12H16O6/c13-6-8-10(14)9(12(16)18-8)11(15)17-7-4-2-1-3-5-7/h7-8,13,16H,1-6H2/t8-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,12,11,10,1,3,4,2,17,13,14,16,18,15/E:(2,3)(4,5)/rA:34cCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;s5;s5;s6;s7;s3;s8s9;s10;d3;d4;s2s10;s2;s12;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s16;s17;/rC:;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.0722,-5.1422,0;-.2419,-4.5848,0;-1.9726,-4.707,0;-.3127,-3.5821,0;-2.0434,-3.7043,0;1.3133,.9518,0;-1.2138,-3.1368,0;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;-1.3655,-5.5471,0;-.725,-5.5019,0;-.0391,-5.0419,0;.2433,-4.464,0;-2.47,-4.6555,0;-2.1092,-5.188,0;.1845,-3.635,0;-.1733,-3.1019,0;-2.2489,-3.2484,0;-2.5282,-3.8265,0;1.7697,.7476,0;-1.5621,-2.778,0;1.7572,2.7169,0;2.6227,2.216,0;-1.6291,.9257,0;2.4413,3.7652,0;
Duplicates	CHEMBL108088_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t0.sdf