CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191793 (2534128)

Formula C₃₁H₃₃FO₄

MW 488.6

InChIKey BVQFOHRUYPXZIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 7.1133

PSA 52.6

MR 137.898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.70561

PM7_Total_Energy_ev -5900.10073

PM7_Electronic_Energy_ev -56788.64236

PM7_Dipole_Debye 5.85301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 488.08

PM7_COSMO_Volue_cubic_ang 603.16

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.4874876919327322

OPENEYE_Name 9-[3-fluoro-4-(o-tolylmethoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione

SMILES c1ccc(c(c1)C)COc2ccc(cc2F)C3C4=C(CC(CC4=O)(C)C)OC5=C3C(=O)CC(C5)(C)C

Canonical_SMILES O=C1CC(C)(C)CC2=C1[C@H](c1ccc(c(c1)F)OCc1ccccc1C)C1=C(O2)CC(CC1=O)(C)C

InChI 1/C31H33FO4/c1-18-8-6-7-9-20(18)17-35-24-11-10-19(12-21(24)32)27-28-22(33)13-30(2,3)15-25(28)36-26-16-31(4,5)14-23(34)29(26)27/h6-12,27H,13-17H2,1-5H3

InChI_3D 1S/C31H33FO4/c1-18-8-6-7-9-20(18)17-35-24-11-10-19(12-21(24)32)27-28-22(33)13-30(2,3)15-25(28)36-26-16-31(4,5)14-23(34)29(26)27/h6-12,27H,13-17H2,1-5H3

AuxInfo 1/0/N:26,27,28,29,30,1,2,4,5,3,6,7,21,22,19,20,31,9,8,10,12,17,18,11,15,16,23,13,14,24,25,36,32,33,35,34/E:(2,3,4,5)(13,14)(15,16)(22,23)(25,26)(28,29)(30,31)(33,34)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;;d13;d14;s13;s14;s15;s16;s17;s18;s8s13s14;s19s21;s20s22;s9;s24;s24;s25;s25;s10;d17;d18;s15s16;s11s31;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:9.6029,3.4435,0;8.9601,2.6775,0;4.7094,1.6783,0;9.2663,4.3852,0;7.9707,2.8548,0;5.3543,2.4425,0;3.3802,2.7935,0;3.724,1.849,0;8.2769,4.5626,0;7.6241,3.7983,0;5.0105,3.3871,0;4.0216,3.5674,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;7.9403,5.5043,0;-.5952,-2.6514,0;-.985,-.833,0;6.9394,-.7024,0;5.8118,-2.6507,0;6.6398,3.9748,0;.8679,1.5079,0;4.3398,1.5094,0;2.6038,-1.5046,0;5.6555,4.1513,0;3.6795,4.5071,0;10.0951,3.3553,0;9.1305,2.2074,0;4.8804,1.2084,0;9.5894,4.7669,0;7.6493,2.4718,0;5.8466,2.355,0;2.8875,2.8789,0;1.1887,-1.8868,0;.5468,-1.8866,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;2.2783,.8885,0;7.4695,5.336,0;8.4112,5.6726,0;7.7721,5.9751,0;-1.0654,-2.4813,0;-.125,-2.8214,0;-.7653,-3.1216,0;-.8987,-.3406,0;-1.4775,-.7467,0;-1.0713,-1.3255,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.2819,-2.4804,0;5.3417,-2.821,0;5.9821,-3.1208,0;6.5515,3.4827,0;6.728,4.467,0;

Duplicates CHEMBL5191793

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191793.sdf

Formula	C₃₁H₃₃FO₄
MW	488.6
InChIKey	BVQFOHRUYPXZIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	7.1133
PSA	52.6
MR	137.898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.70561
PM7_Total_Energy_ev	-5900.10073
PM7_Electronic_Energy_ev	-56788.64236
PM7_Dipole_Debye	5.85301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	488.08
PM7_COSMO_Volue_cubic_ang	603.16
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.4874876919327322
OPENEYE_Name	9-[3-fluoro-4-(o-tolylmethoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2~{H}-xanthene-1,8-dione
SMILES	c1ccc(c(c1)C)COc2ccc(cc2F)C3C4=C(CC(CC4=O)(C)C)OC5=C3C(=O)CC(C5)(C)C
Canonical_SMILES	O=C1CC(C)(C)CC2=C1[C@H](c1ccc(c(c1)F)OCc1ccccc1C)C1=C(O2)CC(CC1=O)(C)C
InChI	1/C31H33FO4/c1-18-8-6-7-9-20(18)17-35-24-11-10-19(12-21(24)32)27-28-22(33)13-30(2,3)15-25(28)36-26-16-31(4,5)14-23(34)29(26)27/h6-12,27H,13-17H2,1-5H3
InChI_3D	1S/C31H33FO4/c1-18-8-6-7-9-20(18)17-35-24-11-10-19(12-21(24)32)27-28-22(33)13-30(2,3)15-25(28)36-26-16-31(4,5)14-23(34)29(26)27/h6-12,27H,13-17H2,1-5H3
AuxInfo	1/0/N:26,27,28,29,30,1,2,4,5,3,6,7,21,22,19,20,31,9,8,10,12,17,18,11,15,16,23,13,14,24,25,36,32,33,35,34/E:(2,3,4,5)(13,14)(15,16)(22,23)(25,26)(28,29)(30,31)(33,34)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;;d13;d14;s13;s14;s15;s16;s17;s18;s8s13s14;s19s21;s20s22;s9;s24;s24;s25;s25;s10;d17;d18;s15s16;s11s31;s12;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:9.6029,3.4435,0;8.9601,2.6775,0;4.7094,1.6783,0;9.2663,4.3852,0;7.9707,2.8548,0;5.3543,2.4425,0;3.3802,2.7935,0;3.724,1.849,0;8.2769,4.5626,0;7.6241,3.7983,0;5.0105,3.3871,0;4.0216,3.5674,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;7.9403,5.5043,0;-.5952,-2.6514,0;-.985,-.833,0;6.9394,-.7024,0;5.8118,-2.6507,0;6.6398,3.9748,0;.8679,1.5079,0;4.3398,1.5094,0;2.6038,-1.5046,0;5.6555,4.1513,0;3.6795,4.5071,0;10.0951,3.3553,0;9.1305,2.2074,0;4.8804,1.2084,0;9.5894,4.7669,0;7.6493,2.4718,0;5.8466,2.355,0;2.8875,2.8789,0;1.1887,-1.8868,0;.5468,-1.8866,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;2.2783,.8885,0;7.4695,5.336,0;8.4112,5.6726,0;7.7721,5.9751,0;-1.0654,-2.4813,0;-.125,-2.8214,0;-.7653,-3.1216,0;-.8987,-.3406,0;-1.4775,-.7467,0;-1.0713,-1.3255,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.2819,-2.4804,0;5.3417,-2.821,0;5.9821,-3.1208,0;6.5515,3.4827,0;6.728,4.467,0;
Duplicates	CHEMBL5191793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191793.sdf