CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196212_p0 (2538966)

Formula C₂₂H₂₂F₄N₄O₃S

MW 498.5

InChIKey KTCLYBQUMQMXIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.4946

PSA 96.71

MR 118.616

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.26554

PM7_Total_Energy_ev -6667.27401

PM7_Electronic_Energy_ev -50078.46878

PM7_Dipole_Debye 6.44615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 468

PM7_COSMO_Volue_cubic_ang 540.05

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -5.379

PM7_Electronigativity_ev 5.379

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 3.616705125

OPENEYE_Name 2-fluoro-~{N}-[[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-piperidyl]methyl]benzenesulfonamide

SMILES c1ccc(c(c1)F)S(=O)(=O)NCC2CCN(CC2)Cc3nc(no3)c4ccc(cc4)C(F)(F)F

Canonical_SMILES Fc1ccccc1S(=O)(=O)NCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C22H22F4N4O3S/c23-18-3-1-2-4-19(18)34(31,32)27-13-15-9-11-30(12-10-15)14-20-28-21(29-33-20)16-5-7-17(8-6-16)22(24,25)26/h1-8,15,27H,9-14H2

InChI_3D 1S/C22H22F4N4O3S/c23-18-3-1-2-4-19(18)34(31,32)27-13-15-9-11-30(12-10-15)14-20-28-21(29-33-20)16-5-7-17(8-6-16)22(24,25)26/h1-8,15,27H,9-14H2

AuxInfo 1/0/N:1,2,7,8,3,4,5,6,15,16,17,18,21,20,19,9,10,11,12,14,13,22,30,31,32,33,26,23,24,25,27,28,29,34/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)(31,32)/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;;;s15;s16;s15s16;s14;s19;s10;s13d14;d13;s17s18s20;s21;;;s14s24;s11;s22;s22;s22;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s26;/rC:5.7158,-1.4158,0;5.3756,-2.3561,0;.6828,7.2694,0;2.0848,6.2473,0;1.275,8.0817,0;2.677,7.0596,0;5.0759,-.6472,0;4.3855,-2.5297,0;1.0907,6.3564,0;2.2751,7.9809,0;4.0858,-.8208,0;3.7356,-1.7629,0;.5017,5.5483,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;2.8642,8.789,0;.8107,4.5957,0;-.4999,5.5511,0;0,2.0104,0;1.7656,-2.1083,0;2.9233,-2.9206,0;2.5779,-.9507,0;-.8111,4.596,0;3.4461,-.0522,0;2.0561,9.3781,0;3.6722,8.1999,0;3.4532,9.597,0;2.7506,-1.9356,0;6.2083,-1.3294,0;5.6971,-2.739,0;.1856,7.3218,0;2.2868,5.7899,0;1.071,8.5382,0;3.174,7.0051,0;5.2481,-.1778,0;4.2154,-2.9999,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;

Duplicates CHEMBL5196212_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p0.sdf

Formula	C₂₂H₂₂F₄N₄O₃S
MW	498.5
InChIKey	KTCLYBQUMQMXIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.4946
PSA	96.71
MR	118.616
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.26554
PM7_Total_Energy_ev	-6667.27401
PM7_Electronic_Energy_ev	-50078.46878
PM7_Dipole_Debye	6.44615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	468
PM7_COSMO_Volue_cubic_ang	540.05
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-5.379
PM7_Electronigativity_ev	5.379
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	3.616705125
OPENEYE_Name	2-fluoro-~{N}-[[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-piperidyl]methyl]benzenesulfonamide
SMILES	c1ccc(c(c1)F)S(=O)(=O)NCC2CCN(CC2)Cc3nc(no3)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	Fc1ccccc1S(=O)(=O)NCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C22H22F4N4O3S/c23-18-3-1-2-4-19(18)34(31,32)27-13-15-9-11-30(12-10-15)14-20-28-21(29-33-20)16-5-7-17(8-6-16)22(24,25)26/h1-8,15,27H,9-14H2
InChI_3D	1S/C22H22F4N4O3S/c23-18-3-1-2-4-19(18)34(31,32)27-13-15-9-11-30(12-10-15)14-20-28-21(29-33-20)16-5-7-17(8-6-16)22(24,25)26/h1-8,15,27H,9-14H2
AuxInfo	1/0/N:1,2,7,8,3,4,5,6,15,16,17,18,21,20,19,9,10,11,12,14,13,22,30,31,32,33,26,23,24,25,27,28,29,34/E:(5,6)(7,8)(9,10)(11,12)(24,25,26)(31,32)/CRV:34.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;;;s15;s16;s15s16;s14;s19;s10;s13d14;d13;s17s18s20;s21;;;s14s24;s11;s22;s22;s22;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s26;/rC:5.7158,-1.4158,0;5.3756,-2.3561,0;.6828,7.2694,0;2.0848,6.2473,0;1.275,8.0817,0;2.677,7.0596,0;5.0759,-.6472,0;4.3855,-2.5297,0;1.0907,6.3564,0;2.2751,7.9809,0;4.0858,-.8208,0;3.7356,-1.7629,0;.5017,5.5483,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;1.1236,-1.3417,0;2.8642,8.789,0;.8107,4.5957,0;-.4999,5.5511,0;0,2.0104,0;1.7656,-2.1083,0;2.9233,-2.9206,0;2.5779,-.9507,0;-.8111,4.596,0;3.4461,-.0522,0;2.0561,9.3781,0;3.6722,8.1999,0;3.4532,9.597,0;2.7506,-1.9356,0;6.2083,-1.3294,0;5.6971,-2.739,0;.1856,7.3218,0;2.2868,5.7899,0;1.071,8.5382,0;3.174,7.0051,0;5.2481,-.1778,0;4.2154,-2.9999,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;
Duplicates	CHEMBL5196212_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p0.sdf