CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187842_p7 (2529778)

Formula C₁₈H₁₆F₉N₂O₂S

MW 495.4

InChIKey JFMXBHFOZHCTHK-YVOACFMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 5.2566

PSA 71.16

MR 95.5041

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.06423

PM7_Total_Energy_ev -7752.60156

PM7_Electronic_Energy_ev -53224.17579

PM7_Dipole_Debye 14.8872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.401

PM7_LUMO_Energy_ev -4.364

PM7_COSMO_Area_square_ang 428.92

PM7_COSMO_Volue_cubic_ang 498.94

PM7_Electron_Affinity_ev 4.364

PM7_Ionization_Energy_ev 13.401

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -8.8825

PM7_Electronigativity_ev 8.8825

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 8.730641390948323

OPENEYE_Name 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl-[[4-(trifluoromethyl)phenyl]methyl]ammonium

SMILES c1cc(ccc1C[NH2+]CCNS(=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)NCC[NH2+]Cc1ccc(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/p+1/fC18H16F9N2O2S/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:32.6/rA:48nCCCCCCCCCCCCCCCCCCN+NOOFFFFFFFFFSHHHHHHHHHHHHHHHH/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;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,-7.0052,0;1.738,-7.0051,0;2.6055,-5.5026,0;;0,2.0104,0;2.6085,-7.5077,0;3.476,-6.0052,0;1.7321,-6,0;0,-1,0;0,-3,0;0,-4,0;0,3.0104,0;2.61,-8.5077,0;4.3428,-5.5064,0;0,-2,0;0,-5,0;.366,-6.366,0;1.366,-4.634,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;3.61,-8.5063,0;1.61,-8.5092,0;2.6114,-9.5077,0;3.844,-4.6397,0;4.8415,-6.3732,0;5.2095,-5.0077,0;.866,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9061,-7.2552,0;1.3057,-7.2564,0;2.607,-5.0026,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.433,-5.25,0;-.5,-2,0;

Duplicates CHEMBL5187842_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p7.sdf

Formula	C₁₈H₁₆F₉N₂O₂S
MW	495.4
InChIKey	JFMXBHFOZHCTHK-YVOACFMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	5.2566
PSA	71.16
MR	95.5041
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.06423
PM7_Total_Energy_ev	-7752.60156
PM7_Electronic_Energy_ev	-53224.17579
PM7_Dipole_Debye	14.8872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.401
PM7_LUMO_Energy_ev	-4.364
PM7_COSMO_Area_square_ang	428.92
PM7_COSMO_Volue_cubic_ang	498.94
PM7_Electron_Affinity_ev	4.364
PM7_Ionization_Energy_ev	13.401
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-8.8825
PM7_Electronigativity_ev	8.8825
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	8.730641390948323
OPENEYE_Name	2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl-[[4-(trifluoromethyl)phenyl]methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]CCNS(=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)NCC[NH2+]Cc1ccc(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/p+1/fC18H16F9N2O2S/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:32.6/rA:48nCCCCCCCCCCCCCCCCCCN+NOOFFFFFFFFFSHHHHHHHHHHHHHHHH/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;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,-7.0052,0;1.738,-7.0051,0;2.6055,-5.5026,0;;0,2.0104,0;2.6085,-7.5077,0;3.476,-6.0052,0;1.7321,-6,0;0,-1,0;0,-3,0;0,-4,0;0,3.0104,0;2.61,-8.5077,0;4.3428,-5.5064,0;0,-2,0;0,-5,0;.366,-6.366,0;1.366,-4.634,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;3.61,-8.5063,0;1.61,-8.5092,0;2.6114,-9.5077,0;3.844,-4.6397,0;4.8415,-6.3732,0;5.2095,-5.0077,0;.866,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9061,-7.2552,0;1.3057,-7.2564,0;2.607,-5.0026,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.433,-5.25,0;-.5,-2,0;
Duplicates	CHEMBL5187842_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187842_p7.sdf