CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108088_t1 (8652)

Formula C₁₂H₁₆O₆

MW 256.25

InChIKey MLAVQXSPESWNPL-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 7

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 0.76

logP 1.6726

PSA 100.13

MR 62.0823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.02591

PM7_Total_Energy_ev -3461.2826

PM7_Electronic_Energy_ev -21888.81164

PM7_Dipole_Debye 2.70481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 271.1

PM7_COSMO_Volue_cubic_ang 287.61

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.72

PM7_Global_Hardness_ev 4.36

PM7_Global_Softness_ev 0.22935779816513763

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.09

PM7_Electrophilicity_ev 2.366840481651376

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

SMILES c1(c(oc(c1O)CO)O)C(=O)OC2CCCCC2

Canonical_SMILES OCc1oc(c(c1O)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/h7,13-14,16H,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/h7,13-14,16H,1-6H2

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:34nCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;s5;s5;s6;s7;d3;s8s9;s10;s3;d4;s2s10;s2;s12;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;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;2.2648,1.2595,0;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;-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;-1.5621,-2.778,0;2.1109,1.7352,0;2.4186,.7837,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;

Duplicates CHEMBL108088_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t1.sdf

Formula	C₁₂H₁₆O₆
MW	256.25
InChIKey	MLAVQXSPESWNPL-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	7
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	0.76
logP	1.6726
PSA	100.13
MR	62.0823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.02591
PM7_Total_Energy_ev	-3461.2826
PM7_Electronic_Energy_ev	-21888.81164
PM7_Dipole_Debye	2.70481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	271.1
PM7_COSMO_Volue_cubic_ang	287.61
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.72
PM7_Global_Hardness_ev	4.36
PM7_Global_Softness_ev	0.22935779816513763
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.09
PM7_Electrophilicity_ev	2.366840481651376
OPENEYE_Name	cyclohexyl 2,4-dihydroxy-5-(hydroxymethyl)furan-3-carboxylate
SMILES	c1(c(oc(c1O)CO)O)C(=O)OC2CCCCC2
Canonical_SMILES	OCc1oc(c(c1O)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/h7,13-14,16H,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/h7,13-14,16H,1-6H2
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:34nCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s1;;s5;s5;s6;s7;d3;s8s9;s10;s3;d4;s2s10;s2;s12;s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s12;s13;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;2.2648,1.2595,0;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;-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;-1.5621,-2.778,0;2.1109,1.7352,0;2.4186,.7837,0;2.0856,-.7581,0;-1.6291,.9257,0;3.3209,2.0561,0;
Duplicates	CHEMBL108088_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108088_t1.sdf