CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185428 (2527214)

Formula C₂₈H₃₃FO₃

MW 436.57

InChIKey SWRGKLHFOSMUGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.8

logP 6.9811

PSA 35.53

MR 124.926

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.69915

PM7_Total_Energy_ev -5236.9259

PM7_Electronic_Energy_ev -47566.20798

PM7_Dipole_Debye 2.77626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 437.04

PM7_COSMO_Volue_cubic_ang 537.83

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.894802707991415

OPENEYE_Name [(4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl] 4-fluorobenzoate

SMILES c1cc(ccc1C(=O)Oc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C)F

Canonical_SMILES Fc1ccc(cc1)C(=O)Oc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C28H33FO3/c1-26(2)13-5-14-27(3)23(26)12-15-28(4)24(27)17-19-16-21(10-11-22(19)32-28)31-25(30)18-6-8-20(29)9-7-18/h6-11,16,23-24H,5,12-15,17H2,1-4H3

InChI_3D 1S/C28H33FO3/c1-26(2)13-5-14-27(3)23(26)12-15-28(4)24(27)17-19-16-21(10-11-22(19)32-28)31-25(30)18-6-8-20(29)9-7-18/h6-11,16,23-24H,5,12-15,17H2,1-4H3/t23-,24+,27-,28+/m0/s1

AuxInfo 1/0/N:26,27,25,28,15,1,2,5,6,4,3,16,18,17,19,7,14,8,9,12,11,10,21,20,13,23,22,24,32,29,31,30/E:(1,2)(6,7)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;s8;s9;;;s15;s15;s16;s14;s16;s17s20s21;s18s21;s19s20;s22;s23;s23;s24;d13;s10s24;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-9.5783,-1.5042,0;-8.7152,.0009,0;-5.2449,-2.9996,0;-6.1156,-2.5002,0;-10.4503,-1.0042,0;-9.5872,.501,0;-5.2449,-.9818,0;-8.7151,-.9991,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-10.4592,.0009,0;-7.8476,-1.4965,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-7.8447,-2.4965,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-11.3267,.4984,0;-9.576,-2.0042,0;-8.2826,.2516,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-10.8818,-1.2567,0;-9.5872,1.001,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.0579,-1.3422,0;1.469,-.7668,0;.8937,-.3558,0;1.045,-2.4958,0;.1024,-2.8297,0;.7407,-3.1341,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;

Duplicates CHEMBL5185428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185428.sdf

Formula	C₂₈H₃₃FO₃
MW	436.57
InChIKey	SWRGKLHFOSMUGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.8
logP	6.9811
PSA	35.53
MR	124.926
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.69915
PM7_Total_Energy_ev	-5236.9259
PM7_Electronic_Energy_ev	-47566.20798
PM7_Dipole_Debye	2.77626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	437.04
PM7_COSMO_Volue_cubic_ang	537.83
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.894802707991415
OPENEYE_Name	[(4~{a}~{S},6~{a}~{R},12~{a}~{R},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthen-10-yl] 4-fluorobenzoate
SMILES	c1cc(ccc1C(=O)Oc2ccc3c(c2)CC4C5(CCCC(C5CCC4(O3)C)(C)C)C)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)Oc1ccc2c(c1)C[C@H]1[C@@](O2)(C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C28H33FO3/c1-26(2)13-5-14-27(3)23(26)12-15-28(4)24(27)17-19-16-21(10-11-22(19)32-28)31-25(30)18-6-8-20(29)9-7-18/h6-11,16,23-24H,5,12-15,17H2,1-4H3
InChI_3D	1S/C28H33FO3/c1-26(2)13-5-14-27(3)23(26)12-15-28(4)24(27)17-19-16-21(10-11-22(19)32-28)31-25(30)18-6-8-20(29)9-7-18/h6-11,16,23-24H,5,12-15,17H2,1-4H3/t23-,24+,27-,28+/m0/s1
AuxInfo	1/0/N:26,27,25,28,15,1,2,5,6,4,3,16,18,17,19,7,14,8,9,12,11,10,21,20,13,23,22,24,32,29,31,30/E:(1,2)(6,7)(8,9)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d9;s4d7;s5d6;s8;s9;;;s15;s15;s16;s14;s16;s17s20s21;s18s21;s19s20;s22;s23;s23;s24;d13;s10s24;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-9.5783,-1.5042,0;-8.7152,.0009,0;-5.2449,-2.9996,0;-6.1156,-2.5002,0;-10.4503,-1.0042,0;-9.5872,.501,0;-5.2449,-.9818,0;-8.7151,-.9991,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-6.1156,-1.4914,0;-10.4592,.0009,0;-7.8476,-1.4965,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;.9758,-.849,0;.5737,-2.6628,0;-3.4992,-2.0011,0;-7.8447,-2.4965,0;-3.5117,-3.0056,0;-6.9831,-.994,0;-11.3267,.4984,0;-9.576,-2.0042,0;-8.2826,.2516,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-10.8818,-1.2567,0;-9.5872,1.001,0;-5.2449,-.4818,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.0579,-1.3422,0;1.469,-.7668,0;.8937,-.3558,0;1.045,-2.4958,0;.1024,-2.8297,0;.7407,-3.1341,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;
Duplicates	CHEMBL5185428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185428.sdf