CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189452_p7 (2531526)

Formula C₂₁H₂₅F₆N₂O₂S

MW 483.5

InChIKey QVNFKVCYCJVJPP-SXWNTJDHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.5353

PSA 71.16

MR 109.772

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.07731

PM7_Total_Energy_ev -6845.78923

PM7_Electronic_Energy_ev -52273.69208

PM7_Dipole_Debye 12.86611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.436

PM7_LUMO_Energy_ev -4.228

PM7_COSMO_Area_square_ang 455.45

PM7_COSMO_Volue_cubic_ang 538.35

PM7_Electron_Affinity_ev 4.228

PM7_Ionization_Energy_ev 12.436

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -8.332

PM7_Electronigativity_ev 8.332

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 8.457873294346978

OPENEYE_Name 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl-[(4-~{tert}-butylphenyl)methyl]ammonium

SMILES c1cc(ccc1C[NH2+]CCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)(C)C

Canonical_SMILES O=S(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCC[NH2+]Cc1ccc(cc1)C(C)(C)C

InChI 1/C21H24F6N2O2S/c1-19(2,3)15-6-4-14(5-7-15)13-28-8-9-29-32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h4-7,10-12,28-29H,8-9,13H2,1-3H3/p+1/fC21H25F6N2O2S/h28H/q+1

InChI_3D 1S/C21H24F6N2O2S/c1-19(2,3)15-6-4-14(5-7-15)13-28-8-9-29-32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h4-7,10-12,28-29H,8-9,13H2,1-3H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,4,17,18,5,6,7,16,8,9,10,11,12,19,20,21,26,27,28,29,30,31,22,23,24,25,32/E:(1,2,3)(4,5)(6,7)(11,12)(16,17)(20,21)(22,23,24,25,26,27)(30,31)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;s8;;s17;s9s13s14s15;s10;s11;s16s17;s18;;;s20;s20;s20;s21;s21;s21;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,-7.0052,0;1.738,-7.0051,0;2.6055,-5.5026,0;;0,2.0104,0;2.6085,-7.5077,0;3.476,-6.0052,0;1.7321,-6,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,-3,0;0,-4,0;0,3.0104,0;2.61,-8.5077,0;4.3428,-5.5064,0;0,-2,0;0,-5,0;.366,-6.366,0;1.366,-4.634,0;3.61,-8.5063,0;1.61,-8.5092,0;2.6114,-9.5077,0;3.844,-4.6397,0;4.8415,-6.3732,0;5.2095,-5.0077,0;.866,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9061,-7.2552,0;1.3057,-7.2564,0;2.607,-5.0026,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.433,-5.25,0;-.5,-2,0;

Duplicates CHEMBL5189452_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p7.sdf

Formula	C₂₁H₂₅F₆N₂O₂S
MW	483.5
InChIKey	QVNFKVCYCJVJPP-SXWNTJDHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.5353
PSA	71.16
MR	109.772
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.07731
PM7_Total_Energy_ev	-6845.78923
PM7_Electronic_Energy_ev	-52273.69208
PM7_Dipole_Debye	12.86611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.436
PM7_LUMO_Energy_ev	-4.228
PM7_COSMO_Area_square_ang	455.45
PM7_COSMO_Volue_cubic_ang	538.35
PM7_Electron_Affinity_ev	4.228
PM7_Ionization_Energy_ev	12.436
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-8.332
PM7_Electronigativity_ev	8.332
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	8.457873294346978
OPENEYE_Name	2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl-[(4-~{tert}-butylphenyl)methyl]ammonium
SMILES	c1cc(ccc1C[NH2+]CCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(C)(C)C
Canonical_SMILES	O=S(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCC[NH2+]Cc1ccc(cc1)C(C)(C)C
InChI	1/C21H24F6N2O2S/c1-19(2,3)15-6-4-14(5-7-15)13-28-8-9-29-32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h4-7,10-12,28-29H,8-9,13H2,1-3H3/p+1/fC21H25F6N2O2S/h28H/q+1
InChI_3D	1S/C21H24F6N2O2S/c1-19(2,3)15-6-4-14(5-7-15)13-28-8-9-29-32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h4-7,10-12,28-29H,8-9,13H2,1-3H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,4,17,18,5,6,7,16,8,9,10,11,12,19,20,21,26,27,28,29,30,31,22,23,24,25,32/E:(1,2,3)(4,5)(6,7)(11,12)(16,17)(20,21)(22,23,24,25,26,27)(30,31)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;;s8;;s17;s9s13s14s15;s10;s11;s16s17;s18;;;s20;s20;s20;s21;s21;s21;s12s23d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;s23;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4731,-7.0052,0;1.738,-7.0051,0;2.6055,-5.5026,0;;0,2.0104,0;2.6085,-7.5077,0;3.476,-6.0052,0;1.7321,-6,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,-3,0;0,-4,0;0,3.0104,0;2.61,-8.5077,0;4.3428,-5.5064,0;0,-2,0;0,-5,0;.366,-6.366,0;1.366,-4.634,0;3.61,-8.5063,0;1.61,-8.5092,0;2.6114,-9.5077,0;3.844,-4.6397,0;4.8415,-6.3732,0;5.2095,-5.0077,0;.866,-5.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9061,-7.2552,0;1.3057,-7.2564,0;2.607,-5.0026,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.433,-5.25,0;-.5,-2,0;
Duplicates	CHEMBL5189452_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189452_p7.sdf