CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198860 (2541806)

Formula C₂₁H₂₀F₃NOS

MW 391.45

InChIKey BFRZSZWAKCSCLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 6.4386

PSA 57.56

MR 104.571

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.13987

PM7_Total_Energy_ev -4904.87787

PM7_Electronic_Energy_ev -37390.2967

PM7_Dipole_Debye 4.08669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 362.14

PM7_COSMO_Volue_cubic_ang 432.39

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.9492092680047226

OPENEYE_Name 3-[(1~{R},2~{S},10~{R},11~{R},12~{S})-5-(trifluoromethylsulfanyl)-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-trien-10-yl]phenol

SMILES c1cc(cc(c1)O)C2C3C(c4cc(ccc4N2)SC(F)(F)F)C5CCC3C5

Canonical_SMILES Oc1cccc(c1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)SC(F)(F)F

InChI 1/C21H20F3NOS/c22-21(23,24)27-15-6-7-17-16(10-15)18-11-4-5-12(8-11)19(18)20(25-17)13-2-1-3-14(26)9-13/h1-3,6-7,9-12,18-20,25-26H,4-5,8H2

InChI_3D 1S/C21H20F3NOS/c22-21(23,24)27-15-6-7-17-16(10-15)18-11-4-5-12(8-11)19(18)20(25-17)13-2-1-3-14(26)9-13/h1-3,6-7,9-12,18-20,25-26H,4-5,8H2/t11-,12+,18-,19-,20+/m1/s1

AuxInfo 1/0/N:1,2,4,13,14,5,3,15,6,7,18,19,8,11,12,9,10,16,20,17,21,24,25,26,22,23,27/E:(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d9;d4s6;s5d7;;s13;;s9;s8;s13s15s16;s14s15;s16s17s19;;s10s17;s11;s21;s21;s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.3444,6.0863,0;-.9835,5.3171,0;.0007,1.0247,0;.6458,5.9136,0;;.3478,4.2044,0;-1.7692,-.0005,0;-.6425,4.3771,0;-1.7706,1.0166,0;-.8856,1.5291,0;.997,4.9717,0;-.8849,-.5126,0;-4.3747,1.5213,0;-4.373,2.5311,0;-4.0554,2.0034,0;-2.6365,1.5182,0;-1.7668,3.036,0;-3.5145,1.0081,0;-3.5033,3.028,0;-2.6367,2.5282,0;-.0187,-2.7625,0;-.9017,2.5345,0;1.9821,4.7999,0;.8473,-3.2625,0;-.5187,-3.6286,0;.4812,-1.8965,0;-.8848,-2.2626,0;-.517,6.5555,0;-1.4761,5.403,0;.433,1.2759,0;.9654,6.2981,0;.4331,-.2498,0;.5183,3.7343,0;-2.2022,-.2505,0;-4.5505,1.0532,0;-4.8666,1.611,0;-4.8656,2.4456,0;-4.5423,3.0016,0;-4.4408,1.6849,0;-4.4419,2.3206,0;-3.0699,1.7676,0;-2.0892,3.4182,0;-3.5174,.5081,0;-3.5023,3.528,0;-2.2031,2.2793,0;-.4705,2.7876,0;2.3028,5.1835,0;

Duplicates CHEMBL5198860

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198860.sdf

Formula	C₂₁H₂₀F₃NOS
MW	391.45
InChIKey	BFRZSZWAKCSCLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	6.4386
PSA	57.56
MR	104.571
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.13987
PM7_Total_Energy_ev	-4904.87787
PM7_Electronic_Energy_ev	-37390.2967
PM7_Dipole_Debye	4.08669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	362.14
PM7_COSMO_Volue_cubic_ang	432.39
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.9492092680047226
OPENEYE_Name	3-[(1~{R},2~{S},10~{R},11~{R},12~{S})-5-(trifluoromethylsulfanyl)-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-trien-10-yl]phenol
SMILES	c1cc(cc(c1)O)C2C3C(c4cc(ccc4N2)SC(F)(F)F)C5CCC3C5
Canonical_SMILES	Oc1cccc(c1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)SC(F)(F)F
InChI	1/C21H20F3NOS/c22-21(23,24)27-15-6-7-17-16(10-15)18-11-4-5-12(8-11)19(18)20(25-17)13-2-1-3-14(26)9-13/h1-3,6-7,9-12,18-20,25-26H,4-5,8H2
InChI_3D	1S/C21H20F3NOS/c22-21(23,24)27-15-6-7-17-16(10-15)18-11-4-5-12(8-11)19(18)20(25-17)13-2-1-3-14(26)9-13/h1-3,6-7,9-12,18-20,25-26H,4-5,8H2/t11-,12+,18-,19-,20+/m1/s1
AuxInfo	1/0/N:1,2,4,13,14,5,3,15,6,7,18,19,8,11,12,9,10,16,20,17,21,24,25,26,22,23,27/E:(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d9;d4s6;s5d7;;s13;;s9;s8;s13s15s16;s14s15;s16s17s19;;s10s17;s11;s21;s21;s21;s12s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s22;s23;/rC:-.3444,6.0863,0;-.9835,5.3171,0;.0007,1.0247,0;.6458,5.9136,0;;.3478,4.2044,0;-1.7692,-.0005,0;-.6425,4.3771,0;-1.7706,1.0166,0;-.8856,1.5291,0;.997,4.9717,0;-.8849,-.5126,0;-4.3747,1.5213,0;-4.373,2.5311,0;-4.0554,2.0034,0;-2.6365,1.5182,0;-1.7668,3.036,0;-3.5145,1.0081,0;-3.5033,3.028,0;-2.6367,2.5282,0;-.0187,-2.7625,0;-.9017,2.5345,0;1.9821,4.7999,0;.8473,-3.2625,0;-.5187,-3.6286,0;.4812,-1.8965,0;-.8848,-2.2626,0;-.517,6.5555,0;-1.4761,5.403,0;.433,1.2759,0;.9654,6.2981,0;.4331,-.2498,0;.5183,3.7343,0;-2.2022,-.2505,0;-4.5505,1.0532,0;-4.8666,1.611,0;-4.8656,2.4456,0;-4.5423,3.0016,0;-4.4408,1.6849,0;-4.4419,2.3206,0;-3.0699,1.7676,0;-2.0892,3.4182,0;-3.5174,.5081,0;-3.5023,3.528,0;-2.2031,2.2793,0;-.4705,2.7876,0;2.3028,5.1835,0;
Duplicates	CHEMBL5198860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198860.sdf