CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193397 (2535893)

Formula C₁₉H₁₅F₆N₃O₃S

MW 479.4

InChIKey BZTXRASCIPOMID-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 6.2999

PSA 79.91

MR 103.769

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.93868

PM7_Total_Energy_ev -6951.39818

PM7_Electronic_Energy_ev -50759.22972

PM7_Dipole_Debye 9.29226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.942

PM7_COSMO_Area_square_ang 414.08

PM7_COSMO_Volue_cubic_ang 486.22

PM7_Electron_Affinity_ev 1.942

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 7.211

PM7_Global_Hardness_ev 3.6055

PM7_Global_Softness_ev 0.2773540424351685

PM7_Chemical_Potential_ev -5.5475

PM7_Electronigativity_ev 5.5475

PM7_Back_Donation_Energy_ev -0.901375

PM7_Electrophilicity_ev 4.267751525447234

OPENEYE_Name ~{N},~{N}-dimethyl-4-[3-(trifluoromethoxy)anilino]-2-(trifluoromethyl)quinoline-7-sulfonamide

SMILES c1cc(cc(c1)OC(F)(F)F)Nc2cc(nc3c2ccc(c3)S(=O)(=O)N(C)C)C(F)(F)F

Canonical_SMILES CN(S(=O)(=O)c1ccc2c(c1)nc(cc2Nc1cccc(c1)OC(F)(F)F)C(F)(F)F)C

InChI 1/C19H15F6N3O3S/c1-28(2)32(29,30)13-6-7-14-15(9-13)27-17(18(20,21)22)10-16(14)26-11-4-3-5-12(8-11)31-19(23,24)25/h3-10H,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C19H15F6N3O3S/c1-28(2)32(29,30)13-6-7-14-15(9-13)27-17(18(20,21)22)10-16(14)26-11-4-3-5-12(8-11)31-19(23,24)25/h3-10H,1-2H3,(H,26,27)

AuxInfo 1/1/N:16,17,1,3,4,5,2,7,6,8,11,13,14,9,10,12,15,18,19,26,27,28,29,30,31,21,20,22,23,24,25,32/E:(1,2)(20,21,22)(23,24,25)(29,30)/F:m/E:m/CRV:32.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2;s6d9;s3d7;d8s9;d4s7;s5d6;s8;;;s15;;s10d15;s11s12;s16s17;;;s13s19;s18;s18;s18;s19;s19;s19;s14s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s21;/rC:4.9659,-3.8973,0;.8707,-.4993,0;4.1048,-3.3887,0;5.8399,-3.4009,0;;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8529,-2.3958,0;0,1.0089,0;3.4848,1.0014,0;-2.5995,1.5012,0;-1.738,3.0038,0;4.3535,1.4968,0;8.2371,-2.0375,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;7.3746,-1.5315,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;7.731,-2.9,0;8.7431,-1.1751,0;9.0996,-2.5436,0;-.8675,1.5063,0;4.9616,-4.3973,0;.8712,-.9993,0;3.6701,-3.6357,0;6.2704,-3.6552,0;-.4326,-.2506,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;-2.3483,1.0689,0;-2.8508,1.9335,0;-3.0318,1.2499,0;-1.238,3.0052,0;-2.238,3.0023,0;-1.7394,3.5038,0;2.1639,-1.7529,0;

Duplicates CHEMBL5193397

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193397.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193397.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193397.sdf

Formula	C₁₉H₁₅F₆N₃O₃S
MW	479.4
InChIKey	BZTXRASCIPOMID-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	6.2999
PSA	79.91
MR	103.769
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.93868
PM7_Total_Energy_ev	-6951.39818
PM7_Electronic_Energy_ev	-50759.22972
PM7_Dipole_Debye	9.29226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.942
PM7_COSMO_Area_square_ang	414.08
PM7_COSMO_Volue_cubic_ang	486.22
PM7_Electron_Affinity_ev	1.942
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	7.211
PM7_Global_Hardness_ev	3.6055
PM7_Global_Softness_ev	0.2773540424351685
PM7_Chemical_Potential_ev	-5.5475
PM7_Electronigativity_ev	5.5475
PM7_Back_Donation_Energy_ev	-0.901375
PM7_Electrophilicity_ev	4.267751525447234
OPENEYE_Name	~{N},~{N}-dimethyl-4-[3-(trifluoromethoxy)anilino]-2-(trifluoromethyl)quinoline-7-sulfonamide
SMILES	c1cc(cc(c1)OC(F)(F)F)Nc2cc(nc3c2ccc(c3)S(=O)(=O)N(C)C)C(F)(F)F
Canonical_SMILES	CN(S(=O)(=O)c1ccc2c(c1)nc(cc2Nc1cccc(c1)OC(F)(F)F)C(F)(F)F)C
InChI	1/C19H15F6N3O3S/c1-28(2)32(29,30)13-6-7-14-15(9-13)27-17(18(20,21)22)10-16(14)26-11-4-3-5-12(8-11)31-19(23,24)25/h3-10H,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C19H15F6N3O3S/c1-28(2)32(29,30)13-6-7-14-15(9-13)27-17(18(20,21)22)10-16(14)26-11-4-3-5-12(8-11)31-19(23,24)25/h3-10H,1-2H3,(H,26,27)
AuxInfo	1/1/N:16,17,1,3,4,5,2,7,6,8,11,13,14,9,10,12,15,18,19,26,27,28,29,30,31,21,20,22,23,24,25,32/E:(1,2)(20,21,22)(23,24,25)(29,30)/F:m/E:m/CRV:32.6/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFFSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2;s6d9;s3d7;d8s9;d4s7;s5d6;s8;;;s15;;s10d15;s11s12;s16s17;;;s13s19;s18;s18;s18;s19;s19;s19;s14s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s21;/rC:4.9659,-3.8973,0;.8707,-.4993,0;4.1048,-3.3887,0;5.8399,-3.4009,0;;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8529,-2.3958,0;0,1.0089,0;3.4848,1.0014,0;-2.5995,1.5012,0;-1.738,3.0038,0;4.3535,1.4968,0;8.2371,-2.0375,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;7.3746,-1.5315,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;7.731,-2.9,0;8.7431,-1.1751,0;9.0996,-2.5436,0;-.8675,1.5063,0;4.9616,-4.3973,0;.8712,-.9993,0;3.6701,-3.6357,0;6.2704,-3.6552,0;-.4326,-.2506,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;-2.3483,1.0689,0;-2.8508,1.9335,0;-3.0318,1.2499,0;-1.238,3.0052,0;-2.238,3.0023,0;-1.7394,3.5038,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5193397
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193397.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193397.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193397.sdf