CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186449 (2528301)

Formula C₂₄H₂₇FO₉

MW 478.47

InChIKey AMRLVGFWSHHLBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 0.4116

PSA 139.59

MR 111.525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.86261

PM7_Total_Energy_ev -6435.81191

PM7_Electronic_Energy_ev -58679.19485

PM7_Dipole_Debye 4.39769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 416.42

PM7_COSMO_Volue_cubic_ang 526.25

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 9.551

PM7_Global_Hardness_ev 4.7755

PM7_Global_Softness_ev 0.20940215684221547

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.193875

PM7_Electrophilicity_ev 2.721673358810596

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

SMILES c1cc(ccc1CCC(=O)OC2CC(C34C2(C5(COC(=O)C5(C(C3)OC(=O)C4O)O)C)O)C)F

Canonical_SMILES O=C(O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)O)C)CCc1ccc(cc1)F

InChI 1/C24H27FO9/c1-12-9-15(33-17(26)8-5-13-3-6-14(25)7-4-13)24(31)21(2)11-32-20(29)23(21,30)16-10-22(12,24)18(27)19(28)34-16/h3-4,6-7,12,15-16,18,27,30-31H,5,8-11H2,1-2H3

InChI_3D 1S/C24H27FO9/c1-12-9-15(33-17(26)8-5-13-3-6-14(25)7-4-13)24(31)21(2)11-32-20(29)23(21,30)16-10-22(12,24)18(27)19(28)34-16/h3-4,6-7,12,15-16,18,27,30-31H,5,8-11H2,1-2H3/t12-,15-,16-,18+,21-,22+,23-,24+/m1/s1

AuxInfo 1/0/N:21,22,1,2,23,3,4,24,10,11,12,14,5,6,16,15,9,13,7,8,19,18,17,20,34,27,30,25,26,31,32,28,33,29/E:(3,4)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s10;s11;s10;s8s15;s11s13s14;s12s17;s16s18s19;s14;s19;s5;s9s23;d7;d8;d9;s8s12;s7s15;s13;s17;s20;s9s16;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.5145,-5.8319,0;3.8496,-3.5274,0;0,-3,0;.6581,-6.2281,0;3.2618,-6.1635,0;2.2404,-3.3583,0;6.2092,-6.5513,0;1.5241,-6.7281,0;3.8496,-5.3545,0;.866,-5.25,0;3.4429,-4.441,0;2.2673,-6.059,0;2.4483,-4.3365,0;1.8605,-5.1455,0;.4955,-8.1439,0;3.6193,-3.036,0;0,-1,0;0,-2,0;5.7902,-4.8707,0;4.8277,-3.3195,0;-.866,-3.5,0;3.1064,-2.8583,0;4.5443,-6.0739,0;5.4899,-7.2459,0;2.8551,-5.25,0;1.3605,-4.2794,0;.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;.1826,-6.0736,0;.4547,-6.6849,0;3.124,-6.6442,0;3.7112,-6.3827,0;2.0371,-2.9015,0;1.7649,-3.5128,0;6.5689,-6.204,0;1.8957,-7.0627,0;4.2641,-5.0749,0;.3688,-5.1977,0;.9,-8.4378,0;.091,-7.85,0;.2016,-8.5484,0;3.9909,-3.3705,0;3.9539,-2.6644,0;3.2477,-2.7014,0;-.5,-1,0;.5,-1,0;-.5,-2,0;.5,-2,0;5.0092,-7.1081,0;3.0584,-5.7068,0;.8605,-4.2794,0;

Duplicates CHEMBL5186449

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186449.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186449.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186449.sdf

Formula	C₂₄H₂₇FO₉
MW	478.47
InChIKey	AMRLVGFWSHHLBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	0.4116
PSA	139.59
MR	111.525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.86261
PM7_Total_Energy_ev	-6435.81191
PM7_Electronic_Energy_ev	-58679.19485
PM7_Dipole_Debye	4.39769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	416.42
PM7_COSMO_Volue_cubic_ang	526.25
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	9.551
PM7_Global_Hardness_ev	4.7755
PM7_Global_Softness_ev	0.20940215684221547
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.193875
PM7_Electrophilicity_ev	2.721673358810596
OPENEYE_Name	[(1~{S},2~{R},4~{R},5~{R},6~{S},10~{R},11~{R},14~{R})-5,10,14-trihydroxy-2,6-dimethyl-9,13-dioxo-8,12-dioxatetracyclo[9.3.1.0^{1,5}.0^{6,10}]pentadecan-4-yl] 3-(4-fluorophenyl)propanoate
SMILES	c1cc(ccc1CCC(=O)OC2CC(C34C2(C5(COC(=O)C5(C(C3)OC(=O)C4O)O)C)O)C)F
Canonical_SMILES	O=C(O[C@@H]1C[C@H]([C@@]23[C@@]1(O)[C@]1(C)COC(=O)[C@@]1([C@@H](C2)OC(=O)[C@@H]3O)O)C)CCc1ccc(cc1)F
InChI	1/C24H27FO9/c1-12-9-15(33-17(26)8-5-13-3-6-14(25)7-4-13)24(31)21(2)11-32-20(29)23(21,30)16-10-22(12,24)18(27)19(28)34-16/h3-4,6-7,12,15-16,18,27,30-31H,5,8-11H2,1-2H3
InChI_3D	1S/C24H27FO9/c1-12-9-15(33-17(26)8-5-13-3-6-14(25)7-4-13)24(31)21(2)11-32-20(29)23(21,30)16-10-22(12,24)18(27)19(28)34-16/h3-4,6-7,12,15-16,18,27,30-31H,5,8-11H2,1-2H3/t12-,15-,16-,18+,21-,22+,23-,24+/m1/s1
AuxInfo	1/0/N:21,22,1,2,23,3,4,24,10,11,12,14,5,6,16,15,9,13,7,8,19,18,17,20,34,27,30,25,26,31,32,28,33,29/E:(3,4)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;s7;s10;s11;s10;s8s15;s11s13s14;s12s17;s16s18s19;s14;s19;s5;s9s23;d7;d8;d9;s8s12;s7s15;s13;s17;s20;s9s16;s6;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.5145,-5.8319,0;3.8496,-3.5274,0;0,-3,0;.6581,-6.2281,0;3.2618,-6.1635,0;2.2404,-3.3583,0;6.2092,-6.5513,0;1.5241,-6.7281,0;3.8496,-5.3545,0;.866,-5.25,0;3.4429,-4.441,0;2.2673,-6.059,0;2.4483,-4.3365,0;1.8605,-5.1455,0;.4955,-8.1439,0;3.6193,-3.036,0;0,-1,0;0,-2,0;5.7902,-4.8707,0;4.8277,-3.3195,0;-.866,-3.5,0;3.1064,-2.8583,0;4.5443,-6.0739,0;5.4899,-7.2459,0;2.8551,-5.25,0;1.3605,-4.2794,0;.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;.1826,-6.0736,0;.4547,-6.6849,0;3.124,-6.6442,0;3.7112,-6.3827,0;2.0371,-2.9015,0;1.7649,-3.5128,0;6.5689,-6.204,0;1.8957,-7.0627,0;4.2641,-5.0749,0;.3688,-5.1977,0;.9,-8.4378,0;.091,-7.85,0;.2016,-8.5484,0;3.9909,-3.3705,0;3.9539,-2.6644,0;3.2477,-2.7014,0;-.5,-1,0;.5,-1,0;-.5,-2,0;.5,-2,0;5.0092,-7.1081,0;3.0584,-5.7068,0;.8605,-4.2794,0;
Duplicates	CHEMBL5186449
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186449.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186449.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186449.sdf