CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195513 (2538242)

Formula C₁₈H₁₄F₅N₃O₂S

MW 431.39

InChIKey OFCYBBAHWHCGFA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 5.6795

PSA 70.68

MR 97.0017

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.98435

PM7_Total_Energy_ev -6053.37793

PM7_Electronic_Energy_ev -41789.8703

PM7_Dipole_Debye 8.72314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -2.041

PM7_COSMO_Area_square_ang 387.59

PM7_COSMO_Volue_cubic_ang 443.28

PM7_Electron_Affinity_ev 2.041

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -5.6415

PM7_Electronigativity_ev 5.6415

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 4.419736460213859

OPENEYE_Name 4-(3,4-difluoroanilino)-~{N},~{N}-dimethyl-2-(trifluoromethyl)quinoline-7-sulfonamide

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(c(c3)F)F)S(=O)(=O)N(C)C

Canonical_SMILES Fc1ccc(cc1F)Nc1cc(nc2c1ccc(c2)S(=O)(=O)N(C)C)C(F)(F)F

InChI 1/C18H14F5N3O2S/c1-26(2)29(27,28)11-4-5-12-15(8-11)25-17(18(21,22)23)9-16(12)24-10-3-6-13(19)14(20)7-10/h3-9H,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H14F5N3O2S/c1-26(2)29(27,28)11-4-5-12-15(8-11)25-17(18(21,22)23)9-16(12)24-10-3-6-13(19)14(20)7-10/h3-9H,1-2H3,(H,24,25)

AuxInfo 1/1/N:16,17,2,4,1,3,6,5,7,10,14,8,12,13,9,11,15,18,24,25,26,27,28,20,19,21,22,23,29/E:(1,2)(21,22,23)(27,28)/F:m/E:m/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCNNNOOFFFFFSHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;s5d8;s2d6;d7s8;s3;s6d12;s4d5;s7;;;s15;s9d15;s10s11;s16s17;;;s12;s13;s18;s18;s18;s14s21d22d23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s20;/rC:.8707,-.4993,0;4.1048,-3.3887,0;4.9659,-3.8973,0;;.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;5.8399,-3.4009,0;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;2.6125,1.5125,0;2.5983,-1.5053,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;6.7009,-3.9095,0;6.7224,-1.9019,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.8675,1.5063,0;.8712,-.9993,0;3.6701,-3.6357,0;4.9616,-4.3973,0;-.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 CHEMBL5195513

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195513.sdf

Formula	C₁₈H₁₄F₅N₃O₂S
MW	431.39
InChIKey	OFCYBBAHWHCGFA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	5.6795
PSA	70.68
MR	97.0017
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.98435
PM7_Total_Energy_ev	-6053.37793
PM7_Electronic_Energy_ev	-41789.8703
PM7_Dipole_Debye	8.72314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-2.041
PM7_COSMO_Area_square_ang	387.59
PM7_COSMO_Volue_cubic_ang	443.28
PM7_Electron_Affinity_ev	2.041
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-5.6415
PM7_Electronigativity_ev	5.6415
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	4.419736460213859
OPENEYE_Name	4-(3,4-difluoroanilino)-~{N},~{N}-dimethyl-2-(trifluoromethyl)quinoline-7-sulfonamide
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(c(c3)F)F)S(=O)(=O)N(C)C
Canonical_SMILES	Fc1ccc(cc1F)Nc1cc(nc2c1ccc(c2)S(=O)(=O)N(C)C)C(F)(F)F
InChI	1/C18H14F5N3O2S/c1-26(2)29(27,28)11-4-5-12-15(8-11)25-17(18(21,22)23)9-16(12)24-10-3-6-13(19)14(20)7-10/h3-9H,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H14F5N3O2S/c1-26(2)29(27,28)11-4-5-12-15(8-11)25-17(18(21,22)23)9-16(12)24-10-3-6-13(19)14(20)7-10/h3-9H,1-2H3,(H,24,25)
AuxInfo	1/1/N:16,17,2,4,1,3,6,5,7,10,14,8,12,13,9,11,15,18,24,25,26,27,28,20,19,21,22,23,29/E:(1,2)(21,22,23)(27,28)/F:m/E:m/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCNNNOOFFFFFSHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;s5d8;s2d6;d7s8;s3;s6d12;s4d5;s7;;;s15;s9d15;s10s11;s16s17;;;s12;s13;s18;s18;s18;s14s21d22d23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s20;/rC:.8707,-.4993,0;4.1048,-3.3887,0;4.9659,-3.8973,0;;.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;5.8399,-3.4009,0;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;2.6125,1.5125,0;2.5983,-1.5053,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;6.7009,-3.9095,0;6.7224,-1.9019,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.8675,1.5063,0;.8712,-.9993,0;3.6701,-3.6357,0;4.9616,-4.3973,0;-.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	CHEMBL5195513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195513.sdf