CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111045 (11973)

Formula C₂₀H₁₅F₇O₂S

MW 452.4

InChIKey USCBGKVVARTODT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 7.1256

PSA 42.52

MR 96.907

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.35106

PM7_Total_Energy_ev -6686.86907

PM7_Electronic_Energy_ev -47753.0855

PM7_Dipole_Debye 5.6116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.771

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 378.65

PM7_COSMO_Volue_cubic_ang 456.8

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.771

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -5.4655

PM7_Electronigativity_ev 5.4655

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 3.4690152421321567

OPENEYE_Name 1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene

SMILES c1cc(ccc1C2=C(CC(C2)(C(F)(F)F)C(F)(F)F)c3ccc(cc3)S(=O)(=O)C)F

Canonical_SMILES Fc1ccc(cc1)C1=C(CC(C1)(C(F)(F)F)C(F)(F)F)c1ccc(cc1)S(=O)(=O)C

InChI 1/C20H15F7O2S/c1-30(28,29)15-8-4-13(5-9-15)17-11-18(19(22,23)24,20(25,26)27)10-16(17)12-2-6-14(21)7-3-12/h2-9H,10-11H2,1H3

InChI_3D 1S/C20H15F7O2S/c1-30(28,29)15-8-4-13(5-9-15)17-11-18(19(22,23)24,20(25,26)27)10-16(17)12-2-6-14(21)7-3-12/h2-9H,10-11H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,14,17,19,20,23,24,25,26,27,28,29,21,22,30/E:(2,3)(4,5)(6,7)(8,9)(19,20)(22,23,24,25,26,27)(28,29)/CRV:30.6/rA:45nCCCCCCCCCCCCCCCCCCCCOOFFFFFFFSHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;s17;s17;;;s11;s19;s19;s19;s20;s20;s20;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;5.5763,-.7903,0;-.3112,-5.0327,0;-2.2109,-3.6602,0;4.3163,-.148,0;4.934,-2.0502,0;0,3.0104,0;.683,-4.9249,0;-1.3054,-5.1405,0;-.2034,-6.0268,0;-2.001,-4.6379,0;-2.4208,-2.6825,0;-3.1886,-3.8701,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;

Duplicates CHEMBL111045

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111045.sdf

Formula	C₂₀H₁₅F₇O₂S
MW	452.4
InChIKey	USCBGKVVARTODT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	7.1256
PSA	42.52
MR	96.907
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.35106
PM7_Total_Energy_ev	-6686.86907
PM7_Electronic_Energy_ev	-47753.0855
PM7_Dipole_Debye	5.6116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.771
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	378.65
PM7_COSMO_Volue_cubic_ang	456.8
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.771
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-5.4655
PM7_Electronigativity_ev	5.4655
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	3.4690152421321567
OPENEYE_Name	1-fluoro-4-[2-(4-methylsulfonylphenyl)-4,4-bis(trifluoromethyl)cyclopenten-1-yl]benzene
SMILES	c1cc(ccc1C2=C(CC(C2)(C(F)(F)F)C(F)(F)F)c3ccc(cc3)S(=O)(=O)C)F
Canonical_SMILES	Fc1ccc(cc1)C1=C(CC(C1)(C(F)(F)F)C(F)(F)F)c1ccc(cc1)S(=O)(=O)C
InChI	1/C20H15F7O2S/c1-30(28,29)15-8-4-13(5-9-15)17-11-18(19(22,23)24,20(25,26)27)10-16(17)12-2-6-14(21)7-3-12/h2-9H,10-11H2,1H3
InChI_3D	1S/C20H15F7O2S/c1-30(28,29)15-8-4-13(5-9-15)17-11-18(19(22,23)24,20(25,26)27)10-16(17)12-2-6-14(21)7-3-12/h2-9H,10-11H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,14,17,19,20,23,24,25,26,27,28,29,21,22,30/E:(2,3)(4,5)(6,7)(8,9)(19,20)(22,23,24,25,26,27)(28,29)/CRV:30.6/rA:45nCCCCCCCCCCCCCCCCCCCCOOFFFFFFFSHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;s17;s17;;;s11;s19;s19;s19;s20;s20;s20;s12s18d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;5.5763,-.7903,0;-.3112,-5.0327,0;-2.2109,-3.6602,0;4.3163,-.148,0;4.934,-2.0502,0;0,3.0104,0;.683,-4.9249,0;-1.3054,-5.1405,0;-.2034,-6.0268,0;-2.001,-4.6379,0;-2.4208,-2.6825,0;-3.1886,-3.8701,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;
Duplicates	CHEMBL111045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111045.sdf