CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103415_m2 (3528)

Formula C₂₄H₂₆F₃N₄O₅S₂

MW 571.61

InChIKey BZZJLZWFNGVTPE-HBRUFBQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 6.3534

PSA 170.06

MR 135.84

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.5799

PM7_Total_Energy_ev -7264.85005

PM7_Electronic_Energy_ev -64307.53528

PM7_Dipole_Debye 18.19913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.381

PM7_LUMO_Energy_ev -4.729

PM7_COSMO_Area_square_ang 518.98

PM7_COSMO_Volue_cubic_ang 606.4

PM7_Electron_Affinity_ev 4.729

PM7_Ionization_Energy_ev 12.381

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -8.555

PM7_Electronigativity_ev 8.555

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 9.564561552535285

OPENEYE_Name 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[2,4-disulfamoyl-5-(trifluoromethyl)phenyl]acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3cc(c(cc3S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)Nc1cc(c(cc1S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F)CC)c1ccccc1

InChI 1/C24H25F3N4O5S2/c1-3-17-10-16(15-8-6-5-7-9-15)11-18(4-2)31(17)14-23(32)30-20-12-19(24(25,26)27)21(37(28,33)34)13-22(20)38(29,35)36/h5-13H,3-4,14H2,1-2H3,(H4-,28,29,30,32,33,34,35,36)/p+1/fC24H26F3N4O5S2/h30H,28-29H2/q+1

InChI_3D 1S/C24H25F3N4O5S2/c1-3-17-10-16(15-8-6-5-7-9-15)11-18(4-2)31(17)14-23(32)30-20-12-19(24(25,26)27)21(37(28,33)34)13-22(20)38(29,35)36/h5-13H,3-4,14H2,1-2H3,(H4-,28,29,30,32,33,34,35,36)/p+1

AuxInfo 1/6/N:19,20,21,22,1,2,3,4,5,6,7,8,9,23,10,11,16,17,12,13,14,15,18,24,34,35,36,26,27,28,25,29,30,31,32,33,37,38/E:(1,2)(3,4)(6,7)(8,9)(10,11)(17,18)(25,26,27)(33,34)(35,36)/F:m/E:m/CRV:31+1,32-1,37.6,38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7s10;d8;s8;d9s12;s9d13;s6;d7;;;;s16s19;s17s20;s18;s12;d16s17s23;;;s13s18;d18;;;;;s24;s24;s24;s14s26d30d31;s15s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;.006,6.0104,0;-1.7291,7.0155,0;0,-1,0;;.006,7.0105,0;-.866,5.5104,0;-.8571,7.5155,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;1.5241,7.881,0;0,2.0104,0;-.8483,9.5155,0;-4.1236,4.6424,0;-.866,4.5104,0;.866,4.5104,0;-1.8527,8.5199,0;.1473,8.5111,0;-3.7535,6.0074,0;-2.7587,4.2724,0;1.0267,8.7485,0;2.0216,7.0135,0;2.3916,8.3784,0;-.8527,8.5155,0;-3.2561,5.1399,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;.4386,5.7598,0;-2.1606,7.2681,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;-1.2802,9.7674,0;-.4142,9.7636,0;-4.5559,4.8937,0;-4.1251,4.1424,0;-1.299,4.2604,0;

Duplicates CHEMBL103415_m2;CHEMBL1179885

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103415_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103415_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103415_m2.sdf

Formula	C₂₄H₂₆F₃N₄O₅S₂
MW	571.61
InChIKey	BZZJLZWFNGVTPE-HBRUFBQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	6.3534
PSA	170.06
MR	135.84
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.5799
PM7_Total_Energy_ev	-7264.85005
PM7_Electronic_Energy_ev	-64307.53528
PM7_Dipole_Debye	18.19913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.381
PM7_LUMO_Energy_ev	-4.729
PM7_COSMO_Area_square_ang	518.98
PM7_COSMO_Volue_cubic_ang	606.4
PM7_Electron_Affinity_ev	4.729
PM7_Ionization_Energy_ev	12.381
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-8.555
PM7_Electronigativity_ev	8.555
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	9.564561552535285
OPENEYE_Name	2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[2,4-disulfamoyl-5-(trifluoromethyl)phenyl]acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3cc(c(cc3S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)Nc1cc(c(cc1S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F)CC)c1ccccc1
InChI	1/C24H25F3N4O5S2/c1-3-17-10-16(15-8-6-5-7-9-15)11-18(4-2)31(17)14-23(32)30-20-12-19(24(25,26)27)21(37(28,33)34)13-22(20)38(29,35)36/h5-13H,3-4,14H2,1-2H3,(H4-,28,29,30,32,33,34,35,36)/p+1/fC24H26F3N4O5S2/h30H,28-29H2/q+1
InChI_3D	1S/C24H25F3N4O5S2/c1-3-17-10-16(15-8-6-5-7-9-15)11-18(4-2)31(17)14-23(32)30-20-12-19(24(25,26)27)21(37(28,33)34)13-22(20)38(29,35)36/h5-13H,3-4,14H2,1-2H3,(H4-,28,29,30,32,33,34,35,36)/p+1
AuxInfo	1/6/N:19,20,21,22,1,2,3,4,5,6,7,8,9,23,10,11,16,17,12,13,14,15,18,24,34,35,36,26,27,28,25,29,30,31,32,33,37,38/E:(1,2)(3,4)(6,7)(8,9)(10,11)(17,18)(25,26,27)(33,34)(35,36)/F:m/E:m/CRV:31+1,32-1,37.6,38.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOFFFSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d6s7s10;d8;s8;d9s12;s9d13;s6;d7;;;;s16s19;s17s20;s18;s12;d16s17s23;;;s13s18;d18;;;;;s24;s24;s24;s14s26d30d31;s15s27d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s26;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;.006,6.0104,0;-1.7291,7.0155,0;0,-1,0;;.006,7.0105,0;-.866,5.5104,0;-.8571,7.5155,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;1.5241,7.881,0;0,2.0104,0;-.8483,9.5155,0;-4.1236,4.6424,0;-.866,4.5104,0;.866,4.5104,0;-1.8527,8.5199,0;.1473,8.5111,0;-3.7535,6.0074,0;-2.7587,4.2724,0;1.0267,8.7485,0;2.0216,7.0135,0;2.3916,8.3784,0;-.8527,8.5155,0;-3.2561,5.1399,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;.4386,5.7598,0;-2.1606,7.2681,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;-1.2802,9.7674,0;-.4142,9.7636,0;-4.5559,4.8937,0;-4.1251,4.1424,0;-1.299,4.2604,0;
Duplicates	CHEMBL103415_m2;CHEMBL1179885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103415_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103415_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103415_m2.sdf