CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189926 (2532070)

Formula C₂₁H₂₀F₃NOS

MW 391.45

InChIKey QKROWBMPFVKMNM-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 -139.15315

PM7_Total_Energy_ev -4904.83922

PM7_Electronic_Energy_ev -38494.52947

PM7_Dipole_Debye 4.08352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 355.03

PM7_COSMO_Volue_cubic_ang 433.07

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 3.0419428266096715

OPENEYE_Name 4-[(1~{R},2~{S},10~{R},11~{R},12~{S})-7-(trifluoromethylsulfanyl)-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-trien-10-yl]phenol

SMILES c1cc2c(c(c1)SC(F)(F)F)NC(C3C2C4CCC3C4)c5ccc(cc5)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Nc2c(cccc2[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)SC(F)(F)F

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

InChI_3D 1S/C21H20F3NOS/c22-21(23,24)27-16-3-1-2-15-17-12-4-5-13(10-12)18(17)19(25-20(15)16)11-6-8-14(26)9-7-11/h1-3,6-9,12-13,17-19,25-26H,4-5,10H2/t12-,13+,17-,18-,19+/m1/s1

AuxInfo 1/0/N:1,2,7,13,14,3,4,5,6,15,8,18,19,11,9,12,16,20,17,10,21,24,25,26,22,23,27/E:(6,7)(8,9)(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s3d4;s2;d9;s5d6;d7s10;;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:-.8849,-.5126,0;-1.7692,-.0005,0;-.9876,5.3156,0;.3419,4.201,0;-.3418,6.0859,0;.9877,4.9712,0;;-.6425,4.377,0;-1.7706,1.0166,0;-.8856,1.5291,0;.6491,5.9176,0;.0007,1.0247,0;-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;2.3812,1.4063,0;-.9017,2.5345,0;1.2916,6.684,0;3.2486,.9087,0;2.8788,2.2737,0;1.8836,.5389,0;1.5138,1.9039,0;-.8849,-1.0126,0;-2.2022,-.2505,0;-1.4802,5.4015,0;.5124,3.7309,0;-.5144,6.5552,0;1.4799,4.8832,0;.4331,-.2498,0;-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;1.1204,7.1537,0;

Duplicates CHEMBL5189926

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189926.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189926.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189926.sdf

Formula	C₂₁H₂₀F₃NOS
MW	391.45
InChIKey	QKROWBMPFVKMNM-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	-139.15315
PM7_Total_Energy_ev	-4904.83922
PM7_Electronic_Energy_ev	-38494.52947
PM7_Dipole_Debye	4.08352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	355.03
PM7_COSMO_Volue_cubic_ang	433.07
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	3.0419428266096715
OPENEYE_Name	4-[(1~{R},2~{S},10~{R},11~{R},12~{S})-7-(trifluoromethylsulfanyl)-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-trien-10-yl]phenol
SMILES	c1cc2c(c(c1)SC(F)(F)F)NC(C3C2C4CCC3C4)c5ccc(cc5)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Nc2c(cccc2[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)SC(F)(F)F
InChI	1/C21H20F3NOS/c22-21(23,24)27-16-3-1-2-15-17-12-4-5-13(10-12)18(17)19(25-20(15)16)11-6-8-14(26)9-7-11/h1-3,6-9,12-13,17-19,25-26H,4-5,10H2
InChI_3D	1S/C21H20F3NOS/c22-21(23,24)27-16-3-1-2-15-17-12-4-5-13(10-12)18(17)19(25-20(15)16)11-6-8-14(26)9-7-11/h1-3,6-9,12-13,17-19,25-26H,4-5,10H2/t12-,13+,17-,18-,19+/m1/s1
AuxInfo	1/0/N:1,2,7,13,14,3,4,5,6,15,8,18,19,11,9,12,16,20,17,10,21,24,25,26,22,23,27/E:(6,7)(8,9)(22,23,24)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s3d4;s2;d9;s5d6;d7s10;;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:-.8849,-.5126,0;-1.7692,-.0005,0;-.9876,5.3156,0;.3419,4.201,0;-.3418,6.0859,0;.9877,4.9712,0;;-.6425,4.377,0;-1.7706,1.0166,0;-.8856,1.5291,0;.6491,5.9176,0;.0007,1.0247,0;-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;2.3812,1.4063,0;-.9017,2.5345,0;1.2916,6.684,0;3.2486,.9087,0;2.8788,2.2737,0;1.8836,.5389,0;1.5138,1.9039,0;-.8849,-1.0126,0;-2.2022,-.2505,0;-1.4802,5.4015,0;.5124,3.7309,0;-.5144,6.5552,0;1.4799,4.8832,0;.4331,-.2498,0;-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;1.1204,7.1537,0;
Duplicates	CHEMBL5189926
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189926.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189926.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189926.sdf