CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198435_p7 (2541359)

Formula C₁₉H₁₉F₄N₆O₃S

MW 487.46

InChIKey UVZLMQMSSNANJH-TVWNIEPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.0078

PSA 117.42

MR 116.944

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.98003

PM7_Total_Energy_ev -6623.56172

PM7_Electronic_Energy_ev -52227.892

PM7_Dipole_Debye 31.34197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.211

PM7_LUMO_Energy_ev -4.172

PM7_COSMO_Area_square_ang 418.89

PM7_COSMO_Volue_cubic_ang 513.47

PM7_Electron_Affinity_ev 4.172

PM7_Ionization_Energy_ev 12.211

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -8.1915

PM7_Electronigativity_ev 8.1915

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 8.346892928224904

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

SMILES c1cc(cnc1)N(Cc2ccc(cc2F)c3nnc(o3)C(F)(F)F)S(=O)(=O)N4CC[NH2+]CC4

Canonical_SMILES Fc1cc(ccc1CN(S(=O)(=O)N1CC[NH2+]CC1)c1cccnc1)c1nnc(o1)C(F)(F)F

InChI 1/C19H18F4N6O3S/c20-16-10-13(17-26-27-18(32-17)19(21,22)23)3-4-14(16)12-29(15-2-1-5-25-11-15)33(30,31)28-8-6-24-7-9-28/h1-5,10-11,24H,6-9,12H2/p+1/fC19H19F4N6O3S/h24H/q+1

InChI_3D 1S/C19H18F4N6O3S/c20-16-10-13(17-26-27-18(32-17)19(21,22)23)3-4-14(16)12-29(15-2-1-5-25-11-15)33(30,31)28-8-6-24-7-9-28/h1-5,10-11,24H,6-9,12H2/p+1

AuxInfo 1/1/N:1,4,2,3,6,14,15,16,17,5,7,18,8,9,10,11,12,13,19,29,30,31,32,23,20,21,22,24,25,26,27,28,33/E:(6,7)(8,9)(21,22,23)(30,31)/F:m/E:m/CRV:33.6/rA:52cCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFFFSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2d5;s3;s4d7;s5d9;s8;;;;s14;s15;s9;s13;d6s7;d12;d13s21;s14s15;s16s17;s10s18;;;s12s13;s11;s19;s19;s19;s24s25d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;/rC:-.8675,.4975,0;5.8504,.6101,0;4.9836,.1114,0;;4.9894,2.1165,0;-.8675,1.5027,0;.8675,1.5027,0;5.8577,1.6101,0;4.1153,.6178,0;.8675,.4975,0;4.1138,1.6229,0;6.7266,2.105,0;8.3125,2.4347,0;3.2441,-3.8837,0;1.5093,-3.8811,0;3.2456,-2.8786,0;1.5108,-2.876,0;3.2485,.119,0;9.3066,2.3262,0;0,2.0104,0;6.8381,3.1004,0;7.8187,3.3042,0;2.376,-4.3899,0;2.3789,-2.3797,0;2.3818,-.3797,0;1.3803,-1.3782,0;3.3803,-1.3811,0;7.6424,1.692,0;3.2499,2.1267,0;9.4151,3.3203,0;9.1981,1.3321,0;10.3007,2.2176,0;2.3803,-1.3797,0;-1.3001,.2469,0;6.2823,.3582,0;4.9821,-.3886,0;0,-.5,0;4.9931,2.6165,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7365,-3.7966,0;3.4162,-4.3531,0;1.3358,-4.3501,0;1.0172,-3.7926,0;3.4164,-2.4086,0;3.7379,-2.9656,0;1.0181,-2.9617,0;1.3413,-2.4056,0;3.4979,-.3143,0;2.9992,.5524,0;2.6975,-4.7728,0;2.0533,-4.7718,0;

Duplicates CHEMBL5198435_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198435_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198435_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198435_p7.sdf

Formula	C₁₉H₁₉F₄N₆O₃S
MW	487.46
InChIKey	UVZLMQMSSNANJH-TVWNIEPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.0078
PSA	117.42
MR	116.944
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.98003
PM7_Total_Energy_ev	-6623.56172
PM7_Electronic_Energy_ev	-52227.892
PM7_Dipole_Debye	31.34197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.211
PM7_LUMO_Energy_ev	-4.172
PM7_COSMO_Area_square_ang	418.89
PM7_COSMO_Volue_cubic_ang	513.47
PM7_Electron_Affinity_ev	4.172
PM7_Ionization_Energy_ev	12.211
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-8.1915
PM7_Electronigativity_ev	8.1915
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	8.346892928224904
OPENEYE_Name	~{N}-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-~{N}-(3-pyridyl)piperazin-4-ium-1-sulfonamide
SMILES	c1cc(cnc1)N(Cc2ccc(cc2F)c3nnc(o3)C(F)(F)F)S(=O)(=O)N4CC[NH2+]CC4
Canonical_SMILES	Fc1cc(ccc1CN(S(=O)(=O)N1CC[NH2+]CC1)c1cccnc1)c1nnc(o1)C(F)(F)F
InChI	1/C19H18F4N6O3S/c20-16-10-13(17-26-27-18(32-17)19(21,22)23)3-4-14(16)12-29(15-2-1-5-25-11-15)33(30,31)28-8-6-24-7-9-28/h1-5,10-11,24H,6-9,12H2/p+1/fC19H19F4N6O3S/h24H/q+1
InChI_3D	1S/C19H18F4N6O3S/c20-16-10-13(17-26-27-18(32-17)19(21,22)23)3-4-14(16)12-29(15-2-1-5-25-11-15)33(30,31)28-8-6-24-7-9-28/h1-5,10-11,24H,6-9,12H2/p+1
AuxInfo	1/1/N:1,4,2,3,6,14,15,16,17,5,7,18,8,9,10,11,12,13,19,29,30,31,32,23,20,21,22,24,25,26,27,28,33/E:(6,7)(8,9)(21,22,23)(30,31)/F:m/E:m/CRV:33.6/rA:52cCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFFFFSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2d5;s3;s4d7;s5d9;s8;;;;s14;s15;s9;s13;d6s7;d12;d13s21;s14s15;s16s17;s10s18;;;s12s13;s11;s19;s19;s19;s24s25d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;/rC:-.8675,.4975,0;5.8504,.6101,0;4.9836,.1114,0;;4.9894,2.1165,0;-.8675,1.5027,0;.8675,1.5027,0;5.8577,1.6101,0;4.1153,.6178,0;.8675,.4975,0;4.1138,1.6229,0;6.7266,2.105,0;8.3125,2.4347,0;3.2441,-3.8837,0;1.5093,-3.8811,0;3.2456,-2.8786,0;1.5108,-2.876,0;3.2485,.119,0;9.3066,2.3262,0;0,2.0104,0;6.8381,3.1004,0;7.8187,3.3042,0;2.376,-4.3899,0;2.3789,-2.3797,0;2.3818,-.3797,0;1.3803,-1.3782,0;3.3803,-1.3811,0;7.6424,1.692,0;3.2499,2.1267,0;9.4151,3.3203,0;9.1981,1.3321,0;10.3007,2.2176,0;2.3803,-1.3797,0;-1.3001,.2469,0;6.2823,.3582,0;4.9821,-.3886,0;0,-.5,0;4.9931,2.6165,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7365,-3.7966,0;3.4162,-4.3531,0;1.3358,-4.3501,0;1.0172,-3.7926,0;3.4164,-2.4086,0;3.7379,-2.9656,0;1.0181,-2.9617,0;1.3413,-2.4056,0;3.4979,-.3143,0;2.9992,.5524,0;2.6975,-4.7728,0;2.0533,-4.7718,0;
Duplicates	CHEMBL5198435_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198435_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198435_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198435_p7.sdf