CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193323_p7 (2535812)

Formula C₂₀H₂₃F₆N₂O₄S

MW 501.47

InChIKey CRUQWIJEGFUJQE-QRYYMZCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 4.6451

PSA 89.62

MR 108.293

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.41002

PM7_Total_Energy_ev -7285.03705

PM7_Electronic_Energy_ev -61039.5279

PM7_Dipole_Debye 15.37481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.428

PM7_LUMO_Energy_ev -4.118

PM7_COSMO_Area_square_ang 393.93

PM7_COSMO_Volue_cubic_ang 548.34

PM7_Electron_Affinity_ev 4.118

PM7_Ionization_Energy_ev 12.428

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -8.273

PM7_Electronigativity_ev 8.273

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 8.236164741275571

OPENEYE_Name 3-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]propyl-[(3,4-dimethoxyphenyl)methyl]ammonium

SMILES c1cc(c(cc1C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)OC)OC

Canonical_SMILES COc1cc(C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1OC

InChI 1/C20H22F6N2O4S/c1-31-17-5-4-13(8-18(17)32-2)12-27-6-3-7-28-33(29,30)16-10-14(19(21,22)23)9-15(11-16)20(24,25)26/h4-5,8-11,27-28H,3,6-7,12H2,1-2H3/p+1/fC20H23F6N2O4S/h27H/q+1

InChI_3D 1S/C20H22F6N2O4S/c1-31-17-5-4-13(8-18(17)32-2)12-27-6-3-7-28-33(29,30)16-10-14(19(21,22)23)9-15(11-16)20(24,25)26/h4-5,8-11,27-28H,3,6-7,12H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,16,1,2,17,18,4,3,5,6,15,7,8,9,12,10,11,19,20,27,28,29,30,31,32,21,22,23,24,25,26,33/E:(10,11)(14,15)(19,20)(21,22,23,24,25,26)(29,30)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCN+NOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d3s5;s3d6;s2;s4d10;d5s6;;;s7;;s16;s16;s8;s9;s15s17;s18;;;s10s13;s11s14;s19;s19;s19;s20;s20;s20;s12s22d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s21;/rC:;-.8675,.4975,0;9.5353,-.5099,0;.8675,1.5027,0;8.6655,-2.0112,0;7.8002,-.5074,0;.8675,.4975,0;9.5368,-1.5099,0;8.6714,-.0061,0;-.8675,1.5027,0;0,2.0104,0;7.7928,-1.5125,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;5.194,-2.0088,0;10.4028,-2.0099,0;8.6743,.9939,0;2.5981,-.505,0;6.0593,-2.51,0;7.4248,-2.878,0;6.4273,-1.1445,0;-2.3856,2.3732,0;0,3.0104,0;10.9028,-1.1439,0;9.9028,-2.8759,0;11.2688,-2.5099,0;7.6743,.9968,0;9.6743,.991,0;8.6772,1.9939,0;6.926,-2.0113,0;0,-.5,0;-1.3001,.2469,0;9.9687,-.2605,0;1.3012,1.7514,0;8.6663,-2.5112,0;7.3683,-.2555,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;6.0586,-3.01,0;2.3475,-.9377,0;

Duplicates CHEMBL5193323_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p7.sdf

Formula	C₂₀H₂₃F₆N₂O₄S
MW	501.47
InChIKey	CRUQWIJEGFUJQE-QRYYMZCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	4.6451
PSA	89.62
MR	108.293
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.41002
PM7_Total_Energy_ev	-7285.03705
PM7_Electronic_Energy_ev	-61039.5279
PM7_Dipole_Debye	15.37481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.428
PM7_LUMO_Energy_ev	-4.118
PM7_COSMO_Area_square_ang	393.93
PM7_COSMO_Volue_cubic_ang	548.34
PM7_Electron_Affinity_ev	4.118
PM7_Ionization_Energy_ev	12.428
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-8.273
PM7_Electronigativity_ev	8.273
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	8.236164741275571
OPENEYE_Name	3-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]propyl-[(3,4-dimethoxyphenyl)methyl]ammonium
SMILES	c1cc(c(cc1C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)OC)OC
Canonical_SMILES	COc1cc(C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1OC
InChI	1/C20H22F6N2O4S/c1-31-17-5-4-13(8-18(17)32-2)12-27-6-3-7-28-33(29,30)16-10-14(19(21,22)23)9-15(11-16)20(24,25)26/h4-5,8-11,27-28H,3,6-7,12H2,1-2H3/p+1/fC20H23F6N2O4S/h27H/q+1
InChI_3D	1S/C20H22F6N2O4S/c1-31-17-5-4-13(8-18(17)32-2)12-27-6-3-7-28-33(29,30)16-10-14(19(21,22)23)9-15(11-16)20(24,25)26/h4-5,8-11,27-28H,3,6-7,12H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,16,1,2,17,18,4,3,5,6,15,7,8,9,12,10,11,19,20,27,28,29,30,31,32,21,22,23,24,25,26,33/E:(10,11)(14,15)(19,20)(21,22,23,24,25,26)(29,30)/F:m/E:m/CRV:33.6/rA:56nCCCCCCCCCCCCCCCCCCCCN+NOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d3s5;s3d6;s2;s4d10;d5s6;;;s7;;s16;s16;s8;s9;s15s17;s18;;;s10s13;s11s14;s19;s19;s19;s20;s20;s20;s12s22d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;s21;/rC:;-.8675,.4975,0;9.5353,-.5099,0;.8675,1.5027,0;8.6655,-2.0112,0;7.8002,-.5074,0;.8675,.4975,0;9.5368,-1.5099,0;8.6714,-.0061,0;-.8675,1.5027,0;0,2.0104,0;7.7928,-1.5125,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;4.3287,-1.5075,0;3.4634,-1.0063,0;5.194,-2.0088,0;10.4028,-2.0099,0;8.6743,.9939,0;2.5981,-.505,0;6.0593,-2.51,0;7.4248,-2.878,0;6.4273,-1.1445,0;-2.3856,2.3732,0;0,3.0104,0;10.9028,-1.1439,0;9.9028,-2.8759,0;11.2688,-2.5099,0;7.6743,.9968,0;9.6743,.991,0;8.6772,1.9939,0;6.926,-2.0113,0;0,-.5,0;-1.3001,.2469,0;9.9687,-.2605,0;1.3012,1.7514,0;8.6663,-2.5112,0;7.3683,-.2555,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.8487,-.0724,0;6.0586,-3.01,0;2.3475,-.9377,0;
Duplicates	CHEMBL5193323_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p7.sdf