CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187842_p0 (2529777)

Formula C₁₈H₁₅F₉N₂O₂S

MW 494.39

InChIKey JFMXBHFOZHCTHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 6.6737

PSA 66.58

MR 94.2464

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.73803

PM7_Total_Energy_ev -7745.54683

PM7_Electronic_Energy_ev -50489.86758

PM7_Dipole_Debye 2.4129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 440.43

PM7_COSMO_Volue_cubic_ang 493.85

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -5.77

PM7_Electronigativity_ev 5.77

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 4.120408415841585

OPENEYE_Name 3,5-bis(trifluoromethyl)-~{N}-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzenesulfonamide

SMILES c1cc(ccc1CNCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=S(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCNCc1ccc(cc1)C(F)(F)F

InChI 1/C18H15F9N2O2S/c19-16(20,21)12-3-1-11(2-4-12)10-28-5-6-29-32(30,31)15-8-13(17(22,23)24)7-14(9-15)18(25,26)27/h1-4,7-9,28-29H,5-6,10H2

InChI_3D 1S/C18H15F9N2O2S/c19-16(20,21)12-3-1-11(2-4-12)10-28-5-6-29-32(30,31)15-8-13(17(22,23)24)7-14(9-15)18(25,26)27/h1-4,7-9,28-29H,5-6,10H2

AuxInfo 1/0/N:1,2,3,4,14,15,5,6,7,13,8,9,10,11,12,16,17,18,23,24,25,26,27,28,29,30,31,19,20,21,22,32/E:(1,2)(3,4)(8,9)(13,14)(17,18)(19,20,21)(22,23,24,25,26,27)(30,31)/CRV:32.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOFFFFFFFFFSHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s8;;s14;s9;s10;s11;s13s14;s15;;;s16;s16;s16;s17;s17;s17;s18;s18;s18;s12s20d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,-1.4948,0;5.2036,-2.9974,0;4.3361,-1.4949,0;;0,2.0104,0;6.0741,-2.4948,0;5.2066,-.9923,0;4.3301,-2.5,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;0,3.0104,0;6.9408,-2.9936,0;5.208,.0077,0;0,-2,0;2.5981,-3.5,0;3.9641,-3.866,0;2.9641,-2.134,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;7.4396,-2.1268,0;6.4421,-3.8603,0;7.8076,-3.4923,0;4.208,.0092,0;6.208,.0063,0;5.2095,1.0077,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5042,-1.2448,0;5.205,-3.4974,0;3.9038,-1.2436,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;-.433,-2.25,0;2.5981,-4,0;

Duplicates CHEMBL5187842_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p0.sdf

Formula	C₁₈H₁₅F₉N₂O₂S
MW	494.39
InChIKey	JFMXBHFOZHCTHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	6.6737
PSA	66.58
MR	94.2464
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.73803
PM7_Total_Energy_ev	-7745.54683
PM7_Electronic_Energy_ev	-50489.86758
PM7_Dipole_Debye	2.4129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	440.43
PM7_COSMO_Volue_cubic_ang	493.85
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-5.77
PM7_Electronigativity_ev	5.77
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	4.120408415841585
OPENEYE_Name	3,5-bis(trifluoromethyl)-~{N}-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzenesulfonamide
SMILES	c1cc(ccc1CNCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=S(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCNCc1ccc(cc1)C(F)(F)F
InChI	1/C18H15F9N2O2S/c19-16(20,21)12-3-1-11(2-4-12)10-28-5-6-29-32(30,31)15-8-13(17(22,23)24)7-14(9-15)18(25,26)27/h1-4,7-9,28-29H,5-6,10H2
InChI_3D	1S/C18H15F9N2O2S/c19-16(20,21)12-3-1-11(2-4-12)10-28-5-6-29-32(30,31)15-8-13(17(22,23)24)7-14(9-15)18(25,26)27/h1-4,7-9,28-29H,5-6,10H2
AuxInfo	1/0/N:1,2,3,4,14,15,5,6,7,13,8,9,10,11,12,16,17,18,23,24,25,26,27,28,29,30,31,19,20,21,22,32/E:(1,2)(3,4)(8,9)(13,14)(17,18)(19,20,21)(22,23,24,25,26,27)(30,31)/CRV:32.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOFFFFFFFFFSHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;s8;;s14;s9;s10;s11;s13s14;s15;;;s16;s16;s16;s17;s17;s17;s18;s18;s18;s12s20d21d22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0712,-1.4948,0;5.2036,-2.9974,0;4.3361,-1.4949,0;;0,2.0104,0;6.0741,-2.4948,0;5.2066,-.9923,0;4.3301,-2.5,0;0,-1,0;.866,-2.5,0;1.7321,-3,0;0,3.0104,0;6.9408,-2.9936,0;5.208,.0077,0;0,-2,0;2.5981,-3.5,0;3.9641,-3.866,0;2.9641,-2.134,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;7.4396,-2.1268,0;6.4421,-3.8603,0;7.8076,-3.4923,0;4.208,.0092,0;6.208,.0063,0;5.2095,1.0077,0;3.4641,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5042,-1.2448,0;5.205,-3.4974,0;3.9038,-1.2436,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;1.9821,-2.567,0;1.4821,-3.433,0;-.433,-2.25,0;2.5981,-4,0;
Duplicates	CHEMBL5187842_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p0.sdf