CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112363_s0 (13546)

Formula C₂₈H₃₂F₂O₄

MW 470.56

InChIKey JEJGWLZHWOVGNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.4429

PSA 52.6

MR 123.551

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.93824

PM7_Total_Energy_ev -5984.00863

PM7_Electronic_Energy_ev -57629.84619

PM7_Dipole_Debye 4.56953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.876

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 419.38

PM7_COSMO_Volue_cubic_ang 565.16

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.876

PM7_Energy_Gap_ev 9.433

PM7_Global_Hardness_ev 4.7165

PM7_Global_Softness_ev 0.212021626205873

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.179125

PM7_Electrophilicity_ev 2.8220545160606383

OPENEYE_Name (1~{S},2~{R},4~{S},6~{S},8~{R},9~{R},12~{R},13~{R})-8-(2-fluoroacetyl)-6-(4-fluorophenyl)-6,9-dimethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one

SMILES c1cc(ccc1C2(OC3CC4C5CCC6=CC(=O)CCC6C5CCC4(C3(O2)C(=O)CF)C)C)F

Canonical_SMILES FCC(=O)[C@]12O[C@@](O[C@H]1C[C@H]1[C@@]2(C)CC[C@@H]2[C@@H]1CCC1=CC(=O)CC[C@H]21)(C)c1ccc(cc1)F

InChI 1/C28H32F2O4/c1-26-12-11-21-20-10-8-19(31)13-16(20)3-9-22(21)23(26)14-25-28(26,24(32)15-29)34-27(2,33-25)17-4-6-18(30)7-5-17/h4-7,13,20-23,25H,3,8-12,14-15H2,1-2H3

InChI_3D 1S/C28H32F2O4/c1-26-12-11-21-20-10-8-19(31)13-16(20)3-9-22(21)23(26)14-25-28(26,24(32)15-29)34-27(2,33-25)17-4-6-18(30)7-5-17/h4-7,13,20-23,25H,3,8-12,14-15H2,1-2H3/t20-,21-,22-,23+,25-,26+,27-,28-/m0/s1

AuxInfo 1/0/N:27,26,11,1,2,3,4,12,13,14,15,16,7,17,28,8,5,6,9,18,20,19,21,10,22,25,23,24,34,33,29,30,31,32/E:(4,5)(6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;s9;s11;s12;;s15;;s8s14;s13;s15s18s19;s17s19;s17;s5;s10s22;s16s21s24;s23;s25;s10;d9;d10;s22s23;s23s24;s6;s28;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;/rC:9.1861,3.9686,0;9.0046,2.2431,0;10.1858,3.8634,0;10.0043,2.1379,0;8.6006,3.1579,0;10.6,2.9475,0;.8679,-.4977,0;1.7371,0,0;;7.0553,2.8357,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;6.8602,3.3411,0;5.3053,2.836,0;4.3442,2.5202,0;7.2241,5.0528,0;4.5252,4.2608,0;7.5552,1.9696,0;-.8653,-.5013,0;7.5554,3.7017,0;6.86,2.3306,0;5.8993,3.6533,0;11.5945,2.8429,0;8.055,1.1035,0;8.9822,4.4251,0;8.71,1.8391,0;10.4786,4.2688,0;10.2062,1.6805,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;1.3022,.7566,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.399,2.0171,0;6.7351,5.1568,0;7.7132,4.9489,0;7.3281,5.5419,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;7.1221,1.7197,0;7.9882,2.2196,0;

Duplicates CHEMBL112363_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112363_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112363_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112363_s0.sdf

Formula	C₂₈H₃₂F₂O₄
MW	470.56
InChIKey	JEJGWLZHWOVGNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.4429
PSA	52.6
MR	123.551
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.93824
PM7_Total_Energy_ev	-5984.00863
PM7_Electronic_Energy_ev	-57629.84619
PM7_Dipole_Debye	4.56953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.876
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	419.38
PM7_COSMO_Volue_cubic_ang	565.16
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.876
PM7_Energy_Gap_ev	9.433
PM7_Global_Hardness_ev	4.7165
PM7_Global_Softness_ev	0.212021626205873
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.179125
PM7_Electrophilicity_ev	2.8220545160606383
OPENEYE_Name	(1~{S},2~{R},4~{S},6~{S},8~{R},9~{R},12~{R},13~{R})-8-(2-fluoroacetyl)-6-(4-fluorophenyl)-6,9-dimethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one
SMILES	c1cc(ccc1C2(OC3CC4C5CCC6=CC(=O)CCC6C5CCC4(C3(O2)C(=O)CF)C)C)F
Canonical_SMILES	FCC(=O)[C@]12O[C@@](O[C@H]1C[C@H]1[C@@]2(C)CC[C@@H]2[C@@H]1CCC1=CC(=O)CC[C@H]21)(C)c1ccc(cc1)F
InChI	1/C28H32F2O4/c1-26-12-11-21-20-10-8-19(31)13-16(20)3-9-22(21)23(26)14-25-28(26,24(32)15-29)34-27(2,33-25)17-4-6-18(30)7-5-17/h4-7,13,20-23,25H,3,8-12,14-15H2,1-2H3
InChI_3D	1S/C28H32F2O4/c1-26-12-11-21-20-10-8-19(31)13-16(20)3-9-22(21)23(26)14-25-28(26,24(32)15-29)34-27(2,33-25)17-4-6-18(30)7-5-17/h4-7,13,20-23,25H,3,8-12,14-15H2,1-2H3/t20-,21-,22-,23+,25-,26+,27-,28-/m0/s1
AuxInfo	1/0/N:27,26,11,1,2,3,4,12,13,14,15,16,7,17,28,8,5,6,9,18,20,19,21,10,22,25,23,24,34,33,29,30,31,32/E:(4,5)(6,7)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s8;s9;s11;s12;;s15;;s8s14;s13;s15s18s19;s17s19;s17;s5;s10s22;s16s21s24;s23;s25;s10;d9;d10;s22s23;s23s24;s6;s28;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;/rC:9.1861,3.9686,0;9.0046,2.2431,0;10.1858,3.8634,0;10.0043,2.1379,0;8.6006,3.1579,0;10.6,2.9475,0;.8679,-.4977,0;1.7371,0,0;;7.0553,2.8357,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;6.8602,3.3411,0;5.3053,2.836,0;4.3442,2.5202,0;7.2241,5.0528,0;4.5252,4.2608,0;7.5552,1.9696,0;-.8653,-.5013,0;7.5554,3.7017,0;6.86,2.3306,0;5.8993,3.6533,0;11.5945,2.8429,0;8.055,1.1035,0;8.9822,4.4251,0;8.71,1.8391,0;10.4786,4.2688,0;10.2062,1.6805,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;1.3022,.7566,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.399,2.0171,0;6.7351,5.1568,0;7.7132,4.9489,0;7.3281,5.5419,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;7.1221,1.7197,0;7.9882,2.2196,0;
Duplicates	CHEMBL112363_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112363_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112363_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112363_s0.sdf