CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196212_p7 (2538967)

Formula C₂₂H₂₃F₄N₄O₃S

MW 499.51

InChIKey KTCLYBQUMQMXIK-BOHGBGTRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.7088

PSA 97.91

MR 119.578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.78057

PM7_Total_Energy_ev -6674.30499

PM7_Electronic_Energy_ev -51470.57587

PM7_Dipole_Debye 9.2703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.494

PM7_LUMO_Energy_ev -4.443

PM7_COSMO_Area_square_ang 467.46

PM7_COSMO_Volue_cubic_ang 540.63

PM7_Electron_Affinity_ev 4.443

PM7_Ionization_Energy_ev 12.494

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -8.4685

PM7_Electronigativity_ev 8.4685

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 8.907650260837164

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

SMILES c1ccc(c(c1)F)S(=O)(=O)NCC2CC[NH+](CC2)Cc3nc(no3)c4ccc(cc4)C(F)(F)F

Canonical_SMILES Fc1ccccc1S(=O)(=O)NC[C@@H]1CC[N@H+](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/p+1/fC22H23F4N4O3S/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:5.7158,-1.4158,0;5.3756,-2.3561,0;-3.3494,7.0459,0;-1.6186,7.1675,0;-3.4198,8.0486,0;-1.6891,8.1703,0;5.0759,-.6472,0;4.3855,-2.5297,0;-2.4491,6.6104,0;-2.5901,8.6159,0;4.0858,-.8208,0;3.7356,-1.7629,0;-2.379,5.6129,0;-1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;-2.6602,9.6134,0;-1.5289,5.0835,0;-3.1468,4.9698,0;0,2.0104,0;1.7656,-2.1083,0;2.9233,-2.9206,0;2.5779,-.9507,0;-2.7694,4.0388,0;3.4461,-.0522,0;-3.6577,9.5433,0;-1.6626,9.6835,0;-2.7303,10.611,0;2.7506,-1.9356,0;6.2083,-1.3294,0;5.6971,-2.739,0;-3.7634,6.7656,0;-1.1695,6.9479,0;-3.8699,8.2663,0;-1.2738,8.4488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;.3221,2.3928,0;

Duplicates CHEMBL5196212_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p7.sdf

Formula	C₂₂H₂₃F₄N₄O₃S
MW	499.51
InChIKey	KTCLYBQUMQMXIK-BOHGBGTRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.7088
PSA	97.91
MR	119.578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.78057
PM7_Total_Energy_ev	-6674.30499
PM7_Electronic_Energy_ev	-51470.57587
PM7_Dipole_Debye	9.2703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.494
PM7_LUMO_Energy_ev	-4.443
PM7_COSMO_Area_square_ang	467.46
PM7_COSMO_Volue_cubic_ang	540.63
PM7_Electron_Affinity_ev	4.443
PM7_Ionization_Energy_ev	12.494
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-8.4685
PM7_Electronigativity_ev	8.4685
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	8.907650260837164
OPENEYE_Name	2-fluoro-~{N}-[[1-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-yl]methyl]benzenesulfonamide
SMILES	c1ccc(c(c1)F)S(=O)(=O)NCC2CC[NH+](CC2)Cc3nc(no3)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	Fc1ccccc1S(=O)(=O)NC[C@@H]1CC[N@H+](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/p+1/fC22H23F4N4O3S/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:34.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:5.7158,-1.4158,0;5.3756,-2.3561,0;-3.3494,7.0459,0;-1.6186,7.1675,0;-3.4198,8.0486,0;-1.6891,8.1703,0;5.0759,-.6472,0;4.3855,-2.5297,0;-2.4491,6.6104,0;-2.5901,8.6159,0;4.0858,-.8208,0;3.7356,-1.7629,0;-2.379,5.6129,0;-1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;-2.6602,9.6134,0;-1.5289,5.0835,0;-3.1468,4.9698,0;0,2.0104,0;1.7656,-2.1083,0;2.9233,-2.9206,0;2.5779,-.9507,0;-2.7694,4.0388,0;3.4461,-.0522,0;-3.6577,9.5433,0;-1.6626,9.6835,0;-2.7303,10.611,0;2.7506,-1.9356,0;6.2083,-1.3294,0;5.6971,-2.739,0;-3.7634,6.7656,0;-1.1695,6.9479,0;-3.8699,8.2663,0;-1.2738,8.4488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.5942,-2.578,0;.3221,2.3928,0;
Duplicates	CHEMBL5196212_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196212_p7.sdf