CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101774_m2_s0 (1908)

Formula C₂₅H₃₂FO₅

MW 431.52

InChIKey YXCVOFSBSRBCGH-RJGCBYSCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 4.5859

PSA 86.99

MR 119.635

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.35784

PM7_Total_Energy_ev -5447.90056

PM7_Electronic_Energy_ev -47890.44555

PM7_Dipole_Debye 29.50745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.172

PM7_LUMO_Energy_ev 1.688

PM7_COSMO_Area_square_ang 448.29

PM7_COSMO_Volue_cubic_ang 546.18

PM7_Electron_Affinity_ev -1.688

PM7_Ionization_Energy_ev 5.172

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -1.742

PM7_Electronigativity_ev 1.742

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 0.44235626822157437

OPENEYE_Name (3~{R},5~{S})-6-[2-[(1~{S})-1-(4-fluorophenyl)-3-methyl-butyl]-4,6-dimethyl-phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1cc(ccc1C(c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C)C)CC(C)C)F

Canonical_SMILES CC(C[C@H](c1cc(C)cc(c1OC[C@H](C[C@H](CC(=O)O)O)O)C)c1ccc(cc1)F)C

InChI 1/C25H33FO5/c1-15(2)9-22(18-5-7-19(26)8-6-18)23-11-16(3)10-17(4)25(23)31-14-21(28)12-20(27)13-24(29)30/h5-8,10-11,15,20-22,27-28H,9,12-14H2,1-4H3,(H,29,30)/p-1/fC25H32FO5/q-1

InChI_3D 1S/C25H33FO5/c1-15(2)9-22(18-5-7-19(26)8-6-18)23-11-16(3)10-17(4)25(23)31-14-21(28)12-20(27)13-24(29)30/h5-8,10-11,15,20-22,27-28H,9,12-14H2,1-4H3,(H,29,30)/t20-,21+,22+/m1/s1

AuxInfo 1/1/N:16,17,14,15,1,2,3,4,19,5,6,20,18,21,23,8,9,7,12,24,25,22,10,13,11,31,28,29,26,27,30/E:(1,2)(5,6)(7,8)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;s8;s9;;;s13;;;;s7s10s19;s16s17s19;s18s20;s20s21;s13;d13;s24;s25;s11s21;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,-4.7551,0;-.872,-3.25,0;;-.8721,-4.2501,0;.8631,-4.2551,0;0,-2.75,0;.872,-3.25,0;0,2.0104,0;7.5774,-5.3948,0;-1.7396,-4.7475,0;1.7261,-4.7602,0;-2,-2,0;-3,-1,0;6.7128,-4.8922,0;-1,-1,0;4.9837,-3.8871,0;3.2546,-2.882,0;0,-1,0;-2,-1,0;5.8483,-4.3897,0;4.1192,-3.3846,0;7.5744,-6.3948,0;8.4449,-4.8974,0;6.3508,-3.5251,0;4.6217,-2.52,0;2.3901,-2.3795,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,-5.2551,0;-1.3046,-2.9994,0;-1.9883,-4.3138,0;-2.1733,-4.9962,0;-1.4908,-5.1813,0;1.4736,-5.1917,0;1.9787,-4.3287,0;2.1577,-5.0128,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;6.9641,-4.46,0;6.4615,-5.3245,0;-1,-1.5,0;-1,-.5,0;5.235,-3.4549,0;4.7324,-4.3194,0;3.5059,-2.4498,0;3.0033,-3.3143,0;.5,-1,0;-2,-.5,0;5.597,-4.822,0;3.8679,-3.8169,0;6.8508,-3.5266,0;5.1217,-2.5215,0;

Duplicates CHEMBL101774_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101774_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101774_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101774_m2_s0.sdf

Formula	C₂₅H₃₂FO₅
MW	431.52
InChIKey	YXCVOFSBSRBCGH-RJGCBYSCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	4.5859
PSA	86.99
MR	119.635
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.35784
PM7_Total_Energy_ev	-5447.90056
PM7_Electronic_Energy_ev	-47890.44555
PM7_Dipole_Debye	29.50745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.172
PM7_LUMO_Energy_ev	1.688
PM7_COSMO_Area_square_ang	448.29
PM7_COSMO_Volue_cubic_ang	546.18
PM7_Electron_Affinity_ev	-1.688
PM7_Ionization_Energy_ev	5.172
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-1.742
PM7_Electronigativity_ev	1.742
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	0.44235626822157437
OPENEYE_Name	(3~{R},5~{S})-6-[2-[(1~{S})-1-(4-fluorophenyl)-3-methyl-butyl]-4,6-dimethyl-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1cc(ccc1C(c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)C)C)CC(C)C)F
Canonical_SMILES	CC(C[C@H](c1cc(C)cc(c1OC[C@H](C[C@H](CC(=O)O)O)O)C)c1ccc(cc1)F)C
InChI	1/C25H33FO5/c1-15(2)9-22(18-5-7-19(26)8-6-18)23-11-16(3)10-17(4)25(23)31-14-21(28)12-20(27)13-24(29)30/h5-8,10-11,15,20-22,27-28H,9,12-14H2,1-4H3,(H,29,30)/p-1/fC25H32FO5/q-1
InChI_3D	1S/C25H33FO5/c1-15(2)9-22(18-5-7-19(26)8-6-18)23-11-16(3)10-17(4)25(23)31-14-21(28)12-20(27)13-24(29)30/h5-8,10-11,15,20-22,27-28H,9,12-14H2,1-4H3,(H,29,30)/t20-,21+,22+/m1/s1
AuxInfo	1/1/N:16,17,14,15,1,2,3,4,19,5,6,20,18,21,23,8,9,7,12,24,25,22,10,13,11,31,28,29,26,27,30/E:(1,2)(5,6)(7,8)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;;s8;s9;;;s13;;;;s7s10s19;s16s17s19;s18s20;s20s21;s13;d13;s24;s25;s11s21;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,-4.7551,0;-.872,-3.25,0;;-.8721,-4.2501,0;.8631,-4.2551,0;0,-2.75,0;.872,-3.25,0;0,2.0104,0;7.5774,-5.3948,0;-1.7396,-4.7475,0;1.7261,-4.7602,0;-2,-2,0;-3,-1,0;6.7128,-4.8922,0;-1,-1,0;4.9837,-3.8871,0;3.2546,-2.882,0;0,-1,0;-2,-1,0;5.8483,-4.3897,0;4.1192,-3.3846,0;7.5744,-6.3948,0;8.4449,-4.8974,0;6.3508,-3.5251,0;4.6217,-2.52,0;2.3901,-2.3795,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,-5.2551,0;-1.3046,-2.9994,0;-1.9883,-4.3138,0;-2.1733,-4.9962,0;-1.4908,-5.1813,0;1.4736,-5.1917,0;1.9787,-4.3287,0;2.1577,-5.0128,0;-1.5,-2,0;-2.5,-2,0;-2,-2.5,0;-3,-1.5,0;-3,-.5,0;-3.5,-1,0;6.9641,-4.46,0;6.4615,-5.3245,0;-1,-1.5,0;-1,-.5,0;5.235,-3.4549,0;4.7324,-4.3194,0;3.5059,-2.4498,0;3.0033,-3.3143,0;.5,-1,0;-2,-.5,0;5.597,-4.822,0;3.8679,-3.8169,0;6.8508,-3.5266,0;5.1217,-2.5215,0;
Duplicates	CHEMBL101774_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101774_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101774_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101774_m2_s0.sdf