CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185971 (2527791)

Formula C₂₄H₂₇FO₈

MW 462.47

InChIKey FPKYUMLAYQPECK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 1.4408

PSA 119.36

MR 110.364

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.08489

PM7_Total_Energy_ev -6140.39691

PM7_Electronic_Energy_ev -56122.92052

PM7_Dipole_Debye 5.66378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 405.3

PM7_COSMO_Volue_cubic_ang 514.87

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.7933239521271034

OPENEYE_Name [(1~{S},2~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 3-(4-fluorophenyl)propanoate

SMILES c1cc(ccc1CCC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C)F

Canonical_SMILES O=C(O[C@@]12C(=O)OC[C@@]2(C)[C@@]2([C@@]3(C[C@H]1OC(=O)[C@@H]3O)[C@@H](CC2)C)O)CCc1ccc(cc1)F

InChI 1/C24H27FO8/c1-13-9-10-23(30)21(2)12-31-20(29)24(21,16-11-22(13,23)18(27)19(28)32-16)33-17(26)8-5-14-3-6-15(25)7-4-14/h3-4,6-7,13,16,18,27,30H,5,8-12H2,1-2H3

InChI_3D 1S/C24H27FO8/c1-13-9-10-23(30)21(2)12-31-20(29)24(21,16-11-22(13,23)18(27)19(28)32-16)33-17(26)8-5-14-3-6-15(25)7-4-14/h3-4,6-7,13,16,18,27,30H,5,8-12H2,1-2H3/t13-,16-,18+,21+,22+,23+,24-/m1/s1

AuxInfo 1/0/N:21,22,1,2,23,3,4,24,10,11,12,13,15,5,6,16,9,14,7,8,19,18,20,17,33,27,30,25,26,31,28,29,32/E:(3,4)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;;s7;s10;s12;s8s16;s12s14s15;s13s17;s11s18s19;s15;s19;s5;s9s23;d7;d8;d9;s8s13;s7s16;s14;s20;s9s17;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.257,-3.1783,0;.0475,-4.8433,0;0,-3,0;-2.6532,-8.0347,0;-1.675,-7.8268,0;-2.5886,-5.431,0;.2167,-6.4524,0;-2.9763,-2.4836,0;-3.1532,-7.1687,0;-1.7796,-4.8433,0;-.866,-5.25,0;-2.4841,-6.4256,0;-.7615,-6.2445,0;-1.5705,-6.8323,0;-4.569,-8.1973,0;-1.675,-5.8378,0;0,-1,0;0,-2,0;-1.2957,-2.9027,0;.2554,-3.8651,0;.866,-3.5,0;.7167,-5.5864,0;-2.4989,-4.1486,0;-3.671,-3.203,0;-.055,-7.7073,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4987,-8.5103,0;-3.11,-8.2381,0;-1.175,-7.8268,0;-1.6228,-8.3241,0;-3.0692,-5.5689,0;-2.8078,-4.9817,0;.6734,-6.6558,0;.0621,-6.928,0;-2.629,-2.124,0;-3.4878,-6.7971,0;-1.5,-4.4287,0;-4.8629,-7.7928,0;-4.2751,-8.6018,0;-4.9735,-8.4912,0;-1.8784,-6.2946,0;-1.4717,-5.381,0;-2.1318,-5.6344,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-3.5332,-3.6836,0;-.055,-8.2073,0;

Duplicates CHEMBL5185971

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185971.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185971.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185971.sdf

Formula	C₂₄H₂₇FO₈
MW	462.47
InChIKey	FPKYUMLAYQPECK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	1.4408
PSA	119.36
MR	110.364
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.08489
PM7_Total_Energy_ev	-6140.39691
PM7_Electronic_Energy_ev	-56122.92052
PM7_Dipole_Debye	5.66378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	405.3
PM7_COSMO_Volue_cubic_ang	514.87
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.7933239521271034
OPENEYE_Name	[(1~{S},2~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,14-dihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-10-yl] 3-(4-fluorophenyl)propanoate
SMILES	c1cc(ccc1CCC(=O)OC23C(=O)OCC2(C4(CCC(C45CC3OC(=O)C5O)C)O)C)F
Canonical_SMILES	O=C(O[C@@]12C(=O)OC[C@@]2(C)[C@@]2([C@@]3(C[C@H]1OC(=O)[C@@H]3O)[C@@H](CC2)C)O)CCc1ccc(cc1)F
InChI	1/C24H27FO8/c1-13-9-10-23(30)21(2)12-31-20(29)24(21,16-11-22(13,23)18(27)19(28)32-16)33-17(26)8-5-14-3-6-15(25)7-4-14/h3-4,6-7,13,16,18,27,30H,5,8-12H2,1-2H3
InChI_3D	1S/C24H27FO8/c1-13-9-10-23(30)21(2)12-31-20(29)24(21,16-11-22(13,23)18(27)19(28)32-16)33-17(26)8-5-14-3-6-15(25)7-4-14/h3-4,6-7,13,16,18,27,30H,5,8-12H2,1-2H3/t13-,16-,18+,21+,22+,23+,24-/m1/s1
AuxInfo	1/0/N:21,22,1,2,23,3,4,24,10,11,12,13,15,5,6,16,9,14,7,8,19,18,20,17,33,27,30,25,26,31,28,29,32/E:(3,4)(6,7)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;;s7;s10;s12;s8s16;s12s14s15;s13s17;s11s18s19;s15;s19;s5;s9s23;d7;d8;d9;s8s13;s7s16;s14;s20;s9s17;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.257,-3.1783,0;.0475,-4.8433,0;0,-3,0;-2.6532,-8.0347,0;-1.675,-7.8268,0;-2.5886,-5.431,0;.2167,-6.4524,0;-2.9763,-2.4836,0;-3.1532,-7.1687,0;-1.7796,-4.8433,0;-.866,-5.25,0;-2.4841,-6.4256,0;-.7615,-6.2445,0;-1.5705,-6.8323,0;-4.569,-8.1973,0;-1.675,-5.8378,0;0,-1,0;0,-2,0;-1.2957,-2.9027,0;.2554,-3.8651,0;.866,-3.5,0;.7167,-5.5864,0;-2.4989,-4.1486,0;-3.671,-3.203,0;-.055,-7.7073,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.4987,-8.5103,0;-3.11,-8.2381,0;-1.175,-7.8268,0;-1.6228,-8.3241,0;-3.0692,-5.5689,0;-2.8078,-4.9817,0;.6734,-6.6558,0;.0621,-6.928,0;-2.629,-2.124,0;-3.4878,-6.7971,0;-1.5,-4.4287,0;-4.8629,-7.7928,0;-4.2751,-8.6018,0;-4.9735,-8.4912,0;-1.8784,-6.2946,0;-1.4717,-5.381,0;-2.1318,-5.6344,0;-.5,-1,0;.5,-1,0;.5,-2,0;-.5,-2,0;-3.5332,-3.6836,0;-.055,-8.2073,0;
Duplicates	CHEMBL5185971
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185971.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185971.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185971.sdf