CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109071_s0 (9724)

Formula C₁₉H₂₆O₇

MW 366.41

InChIKey FPSDUEVPTKHUSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.3216

PSA 94.45

MR 91.7656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.30764

PM7_Total_Energy_ev -4751.77332

PM7_Electronic_Energy_ev -40604.121

PM7_Dipole_Debye 1.55445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev 0.329

PM7_COSMO_Area_square_ang 346.72

PM7_COSMO_Volue_cubic_ang 447.64

PM7_Electron_Affinity_ev -0.329

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 9.798

PM7_Global_Hardness_ev 4.899

PM7_Global_Softness_ev 0.20412329046744235

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.22475

PM7_Electrophilicity_ev 2.131547254541743

OPENEYE_Name [(3~{a}~{R},5~{S},6~{R},6~{a}~{R})-5-[(1~{S})-1,2-dihydroxyethyl]-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (3~{S})-3-phenylbutanoate

SMILES c1ccc(cc1)C(C)CC(=O)OC2C3C(OC2C(CO)O)OC(O3)(C)C

Canonical_SMILES OC[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]1OC(=O)C[C@@H](c1ccccc1)C)OC(O2)(C)C)O

InChI 1/C19H26O7/c1-11(12-7-5-4-6-8-12)9-14(22)23-16-15(13(21)10-20)24-18-17(16)25-19(2,3)26-18/h4-8,11,13,15-18,20-21H,9-10H2,1-3H3

InChI_3D 1S/C19H26O7/c1-11(12-7-5-4-6-8-12)9-14(22)23-16-15(13(21)10-20)24-18-17(16)25-19(2,3)26-18/h4-8,11,13,15-18,20-21H,9-10H2,1-3H3/t11-,13-,15-,16+,17+,18+/m0/s1

AuxInfo 1/0/N:15,13,14,1,2,3,4,5,16,17,18,6,19,7,10,9,8,11,12,24,25,20,26,22,21,23/E:(2,3)(5,6)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s8;;s12;s12;;s7;;s6s15s16;s10s17;d7;s8s12;s10s11;s11s12;s17;s19;s7s9;s1;s2;s3;s4;s5;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;/rC:-2.5241,-5.7528,0;-1.7195,-6.3467,0;-2.4179,-4.7585,0;-.7993,-5.942,0;-1.4978,-4.3538,0;-.6838,-4.9435,0;.113,-2.4083,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.8004,1.9614,0;3.2338,.124,0;1.3207,-5.1544,0;.5156,-3.3237,0;-2.6362,-1.0192,0;.9181,-4.239,0;-1.8901,-.3534,0;-.881,-2.2992,0;1.902,-.0093,0;.0074,1.6181,0;1.9103,1.6088,0;-3.3824,-1.685,0;-2.5558,.3927,0;.7045,-1.6019,0;-2.9818,-5.9541,0;-1.7747,-6.8436,0;-2.8215,-4.4633,0;-.397,-6.2389,0;-1.4447,-3.8566,0;.9501,-.1954,0;-.4341,-.2481,0;-.9543,1.148,0;.9596,1.8047,0;3.4677,2.3346,0;4.1331,1.5881,0;4.1737,2.2941,0;3.5703,.4939,0;2.8974,-.2459,0;3.6037,-.2124,0;.863,-5.3557,0;1.7784,-4.9532,0;1.522,-5.6121,0;.0579,-3.5249,0;.9733,-3.1224,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;1.3758,-4.0378,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;

Duplicates CHEMBL109071_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109071_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109071_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109071_s0.sdf

Formula	C₁₉H₂₆O₇
MW	366.41
InChIKey	FPSDUEVPTKHUSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.3216
PSA	94.45
MR	91.7656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.30764
PM7_Total_Energy_ev	-4751.77332
PM7_Electronic_Energy_ev	-40604.121
PM7_Dipole_Debye	1.55445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	0.329
PM7_COSMO_Area_square_ang	346.72
PM7_COSMO_Volue_cubic_ang	447.64
PM7_Electron_Affinity_ev	-0.329
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	9.798
PM7_Global_Hardness_ev	4.899
PM7_Global_Softness_ev	0.20412329046744235
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.22475
PM7_Electrophilicity_ev	2.131547254541743
OPENEYE_Name	[(3~{a}~{R},5~{S},6~{R},6~{a}~{R})-5-[(1~{S})-1,2-dihydroxyethyl]-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (3~{S})-3-phenylbutanoate
SMILES	c1ccc(cc1)C(C)CC(=O)OC2C3C(OC2C(CO)O)OC(O3)(C)C
Canonical_SMILES	OC[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]1OC(=O)C[C@@H](c1ccccc1)C)OC(O2)(C)C)O
InChI	1/C19H26O7/c1-11(12-7-5-4-6-8-12)9-14(22)23-16-15(13(21)10-20)24-18-17(16)25-19(2,3)26-18/h4-8,11,13,15-18,20-21H,9-10H2,1-3H3
InChI_3D	1S/C19H26O7/c1-11(12-7-5-4-6-8-12)9-14(22)23-16-15(13(21)10-20)24-18-17(16)25-19(2,3)26-18/h4-8,11,13,15-18,20-21H,9-10H2,1-3H3/t11-,13-,15-,16+,17+,18+/m0/s1
AuxInfo	1/0/N:15,13,14,1,2,3,4,5,16,17,18,6,19,7,10,9,8,11,12,24,25,20,26,22,21,23/E:(2,3)(5,6)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s8;;s12;s12;;s7;;s6s15s16;s10s17;d7;s8s12;s10s11;s11s12;s17;s19;s7s9;s1;s2;s3;s4;s5;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;/rC:-2.5241,-5.7528,0;-1.7195,-6.3467,0;-2.4179,-4.7585,0;-.7993,-5.942,0;-1.4978,-4.3538,0;-.6838,-4.9435,0;.113,-2.4083,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.8004,1.9614,0;3.2338,.124,0;1.3207,-5.1544,0;.5156,-3.3237,0;-2.6362,-1.0192,0;.9181,-4.239,0;-1.8901,-.3534,0;-.881,-2.2992,0;1.902,-.0093,0;.0074,1.6181,0;1.9103,1.6088,0;-3.3824,-1.685,0;-2.5558,.3927,0;.7045,-1.6019,0;-2.9818,-5.9541,0;-1.7747,-6.8436,0;-2.8215,-4.4633,0;-.397,-6.2389,0;-1.4447,-3.8566,0;.9501,-.1954,0;-.4341,-.2481,0;-.9543,1.148,0;.9596,1.8047,0;3.4677,2.3346,0;4.1331,1.5881,0;4.1737,2.2941,0;3.5703,.4939,0;2.8974,-.2459,0;3.6037,-.2124,0;.863,-5.3557,0;1.7784,-4.9532,0;1.522,-5.6121,0;.0579,-3.5249,0;.9733,-3.1224,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;1.3758,-4.0378,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;
Duplicates	CHEMBL109071_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109071_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109071_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109071_s0.sdf