CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190612 (2532855)

Formula C₂₃H₁₈F₃N₃O₃S₂

MW 505.53

InChIKey FRKQERNKJOMALL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.28

logP 7.3107

PSA 118.77

MR 123.024

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.16081

PM7_Total_Energy_ev -6261.86654

PM7_Electronic_Energy_ev -47221.03695

PM7_Dipole_Debye 7.10396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 469.42

PM7_COSMO_Volue_cubic_ang 544.65

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.428502277904328

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

SMILES c1cc(ccc1c2nnc(o2)SCc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)c1nnc(o1)SCc1ccc(cc1)C(F)(F)F

InChI 1/C23H18F3N3O3S2/c1-15-2-12-20(13-3-15)34(30,31)29-19-10-6-17(7-11-19)21-27-28-22(32-21)33-14-16-4-8-18(9-5-16)23(24,25)26/h2-13,29H,14H2,1H3

InChI_3D 1S/C23H18F3N3O3S2/c1-15-2-12-20(13-3-15)34(30,31)29-19-10-6-17(7-11-19)21-27-28-22(32-21)33-14-16-4-8-18(9-5-16)23(24,25)26/h2-13,29H,14H2,1H3

AuxInfo 1/0/N:21,7,8,3,4,1,2,5,6,9,10,11,12,22,14,15,13,16,17,18,19,20,23,30,31,32,24,25,26,27,28,29,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25,26)(30,31)/CRV:34.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSSHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;d1;s2;d7;s8;s1d2;s7d8;s3d4;s5d6;s9d10;s11d12;s13;;s14;s15;s16;d19;d20s24;s17;;;s19s20;s23;s23;s23;s20s22;s18s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s26;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-3.8456,-2.0077,0;-5.007,-.7189,0;-4.5923,-2.6806,0;-5.7538,-1.3918,0;6.1129,4.7183,0;4.4164,5.0814,0;2.1144,1.5955,0;2.6482,-.0554,0;5.9026,3.7353,0;4.206,4.0984,0;.9515,.3077,0;5.3688,5.3863,0;-4.0567,-1.0302,0;-5.5502,-2.3761,0;2.8644,.9263,0;4.948,3.4204,0;;-1.6198,0,0;5.5781,6.3641,0;-3.3139,-.3608,0;-6.2931,-3.0455,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.5295,1.4647,0;5.7166,2.2333,0;3.7609,2.6518,0;-.8125,.5908,0;-5.6236,-3.7884,0;-6.9625,-2.3027,0;-7.0359,-3.715,0;-2.571,.3086,0;4.7387,2.4426,0;.7863,1.6207,0;1.5864,-.8534,0;-3.3697,-2.1614,0;-5.1105,-.2297,0;-4.4867,-3.1694,0;-6.2289,-1.2361,0;6.5885,4.8728,0;4.0458,5.417,0;2.2176,2.0847,0;3.0183,-.3916,0;6.2747,3.4013,0;3.7298,3.946,0;5.0891,6.4688,0;6.067,6.2595,0;5.6827,6.8531,0;-3.6486,.0106,0;-2.9791,-.7322,0;4.9006,1.1296,0;

Duplicates CHEMBL5190612

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190612.sdf

Formula	C₂₃H₁₈F₃N₃O₃S₂
MW	505.53
InChIKey	FRKQERNKJOMALL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.28
logP	7.3107
PSA	118.77
MR	123.024
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.16081
PM7_Total_Energy_ev	-6261.86654
PM7_Electronic_Energy_ev	-47221.03695
PM7_Dipole_Debye	7.10396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	469.42
PM7_COSMO_Volue_cubic_ang	544.65
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.428502277904328
OPENEYE_Name	4-methyl-~{N}-[4-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1c2nnc(o2)SCc3ccc(cc3)C(F)(F)F)NS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)c1nnc(o1)SCc1ccc(cc1)C(F)(F)F
InChI	1/C23H18F3N3O3S2/c1-15-2-12-20(13-3-15)34(30,31)29-19-10-6-17(7-11-19)21-27-28-22(32-21)33-14-16-4-8-18(9-5-16)23(24,25)26/h2-13,29H,14H2,1H3
InChI_3D	1S/C23H18F3N3O3S2/c1-15-2-12-20(13-3-15)34(30,31)29-19-10-6-17(7-11-19)21-27-28-22(32-21)33-14-16-4-8-18(9-5-16)23(24,25)26/h2-13,29H,14H2,1H3
AuxInfo	1/0/N:21,7,8,3,4,1,2,5,6,9,10,11,12,22,14,15,13,16,17,18,19,20,23,30,31,32,24,25,26,27,28,29,33,34/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(24,25,26)(30,31)/CRV:34.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSSHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;d1;s2;d7;s8;s1d2;s7d8;s3d4;s5d6;s9d10;s11d12;s13;;s14;s15;s16;d19;d20s24;s17;;;s19s20;s23;s23;s23;s20s22;s18s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s26;/rC:1.1579,1.2862,0;1.6918,-.3647,0;-3.8456,-2.0077,0;-5.007,-.7189,0;-4.5923,-2.6806,0;-5.7538,-1.3918,0;6.1129,4.7183,0;4.4164,5.0814,0;2.1144,1.5955,0;2.6482,-.0554,0;5.9026,3.7353,0;4.206,4.0984,0;.9515,.3077,0;5.3688,5.3863,0;-4.0567,-1.0302,0;-5.5502,-2.3761,0;2.8644,.9263,0;4.948,3.4204,0;;-1.6198,0,0;5.5781,6.3641,0;-3.3139,-.3608,0;-6.2931,-3.0455,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.5295,1.4647,0;5.7166,2.2333,0;3.7609,2.6518,0;-.8125,.5908,0;-5.6236,-3.7884,0;-6.9625,-2.3027,0;-7.0359,-3.715,0;-2.571,.3086,0;4.7387,2.4426,0;.7863,1.6207,0;1.5864,-.8534,0;-3.3697,-2.1614,0;-5.1105,-.2297,0;-4.4867,-3.1694,0;-6.2289,-1.2361,0;6.5885,4.8728,0;4.0458,5.417,0;2.2176,2.0847,0;3.0183,-.3916,0;6.2747,3.4013,0;3.7298,3.946,0;5.0891,6.4688,0;6.067,6.2595,0;5.6827,6.8531,0;-3.6486,.0106,0;-2.9791,-.7322,0;4.9006,1.1296,0;
Duplicates	CHEMBL5190612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190612.sdf