CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101025 (1087)

Formula C₂₁H₁₈F₂OS

MW 356.43

InChIKey TZHAPZSLCPMGFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.5

logP 6.612

PSA 45.53

MR 98.962

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.08665

PM7_Total_Energy_ev -4225.67733

PM7_Electronic_Energy_ev -30063.68533

PM7_Dipole_Debye 3.52798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 362.99

PM7_COSMO_Volue_cubic_ang 420.03

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.703867834793492

OPENEYE_Name 2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-6-isopropyl-phenol

SMILES c1cc(ccc1c2cc(cc(c2O)C(C)C)Sc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)Sc1cc(C(C)C)c(c(c1)c1ccc(cc1)F)O

InChI 1/C21H18F2OS/c1-13(2)19-11-18(25-17-9-7-16(23)8-10-17)12-20(21(19)24)14-3-5-15(22)6-4-14/h3-13,24H,1-2H3

InChI_3D 1S/C21H18F2OS/c1-13(2)19-11-18(25-17-9-7-16(23)8-10-17)12-20(21(19)24)14-3-5-15(22)6-4-14/h3-13,24H,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,10,9,21,11,15,16,17,18,13,12,14,23,24,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCCOFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s11;s10;s12d13;s3d4;s5d6;s7d8;s9d10;;;s13s19s20;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8698,-1.5039,0;-.0001,-3.0052,0;;0,-1,0;.8697,-2.5013,0;.8653,-1.5013,0;0,2.0104,0;-1.7341,-6.7706,0;-1.737,-4.7603,0;-.8743,-2.509,0;2.2346,-2.1313,0;1.2397,-3.8663,0;1.7372,-2.9988,0;2.3796,-.6241,0;0,3.0104,0;-1.7327,-7.7706,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3024,-1.2532,0;.0021,-3.5052,0;1.8009,-1.8826,0;2.6684,-2.38,0;2.4834,-1.6976,0;1.6734,-4.115,0;.8059,-3.6175,0;.9909,-4.3,0;2.1709,-3.2475,0;2.3789,-.1241,0;

Duplicates CHEMBL101025

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101025.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101025.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101025.sdf

Formula	C₂₁H₁₈F₂OS
MW	356.43
InChIKey	TZHAPZSLCPMGFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.5
logP	6.612
PSA	45.53
MR	98.962
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.08665
PM7_Total_Energy_ev	-4225.67733
PM7_Electronic_Energy_ev	-30063.68533
PM7_Dipole_Debye	3.52798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	362.99
PM7_COSMO_Volue_cubic_ang	420.03
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.703867834793492
OPENEYE_Name	2-(4-fluorophenyl)-4-(4-fluorophenyl)sulfanyl-6-isopropyl-phenol
SMILES	c1cc(ccc1c2cc(cc(c2O)C(C)C)Sc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)Sc1cc(C(C)C)c(c(c1)c1ccc(cc1)F)O
InChI	1/C21H18F2OS/c1-13(2)19-11-18(25-17-9-7-16(23)8-10-17)12-20(21(19)24)14-3-5-15(22)6-4-14/h3-13,24H,1-2H3
InChI_3D	1S/C21H18F2OS/c1-13(2)19-11-18(25-17-9-7-16(23)8-10-17)12-20(21(19)24)14-3-5-15(22)6-4-14/h3-13,24H,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,10,9,21,11,15,16,17,18,13,12,14,23,24,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCCOFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;d9s11;s10;s12d13;s3d4;s5d6;s7d8;s9d10;;;s13s19s20;s14;s15;s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8698,-1.5039,0;-.0001,-3.0052,0;;0,-1,0;.8697,-2.5013,0;.8653,-1.5013,0;0,2.0104,0;-1.7341,-6.7706,0;-1.737,-4.7603,0;-.8743,-2.509,0;2.2346,-2.1313,0;1.2397,-3.8663,0;1.7372,-2.9988,0;2.3796,-.6241,0;0,3.0104,0;-1.7327,-7.7706,0;-1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3024,-1.2532,0;.0021,-3.5052,0;1.8009,-1.8826,0;2.6684,-2.38,0;2.4834,-1.6976,0;1.6734,-4.115,0;.8059,-3.6175,0;.9909,-4.3,0;2.1709,-3.2475,0;2.3789,-.1241,0;
Duplicates	CHEMBL101025
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101025.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101025.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101025.sdf