CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195316_p7 (2538017)

Formula C₁₈H₁₇Cl₂F₆N₂O₂S

MW 510.31

InChIKey IZDHPSYHYBWBOP-SYHBLPAKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 6

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 2

XLogP3 0

XLogP 5.76

logP 5.9347

PSA 71.16

MR 105.329

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.95881

PM7_Total_Energy_ev -6902.24649

PM7_Electronic_Energy_ev -54348.21309

PM7_Dipole_Debye 17.70402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.931

PM7_LUMO_Energy_ev -4.526

PM7_COSMO_Area_square_ang 378.56

PM7_COSMO_Volue_cubic_ang 526.41

PM7_Electron_Affinity_ev 4.526

PM7_Ionization_Energy_ev 12.931

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -8.7285

PM7_Electronigativity_ev 8.7285

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 9.064451189767995

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

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

Canonical_SMILES Clc1cc(C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1Cl

InChI 1/C18H16Cl2F6N2O2S/c19-15-3-2-11(6-16(15)20)10-27-4-1-5-28-31(29,30)14-8-12(17(21,22)23)7-13(9-14)18(24,25)26/h2-3,6-9,27-28H,1,4-5,10H2/p+1/fC18H17Cl2F6N2O2S/h27H/q+1

InChI_3D 1S/C18H16Cl2F6N2O2S/c19-15-3-2-11(6-16(15)20)10-27-4-1-5-28-31(29,30)14-8-12(17(21,22)23)7-13(9-14)18(24,25)26/h2-3,6-9,27-28H,1,4-5,10H2/p+1

AuxInfo 1/1/N:14,1,2,15,16,6,3,4,5,13,7,8,9,10,11,12,17,18,30,31,23,24,25,26,27,28,19,20,21,22,29/E:(8,9)(12,13)(17,18)(21,22,23,24,25,26)(29,30)/F:m/E:m/CRV:31.6/rA:48nCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSClClHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d6;d3s4;s3d5;d4s5;s2;s6d11;s7;;s14;s14;s8;s9;s13s15;s16;;;s17;s17;s17;s18;s18;s18;s10s20d21d22;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s19;/rC:;-.8675,.4975,0;9.5353,-.5099,0;8.6655,-2.0112,0;7.8002,-.5074,0;.8675,1.5027,0;.8675,.4975,0;9.5368,-1.5099,0;8.6714,-.0061,0;7.7928,-1.5125,0;-.8675,1.5027,0;0,2.0104,0;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;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;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;9.9687,-.2605,0;8.6663,-2.5112,0;7.3683,-.2555,0;1.3012,1.7514,0;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 CHEMBL5195316_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p7.sdf

Formula	C₁₈H₁₇Cl₂F₆N₂O₂S
MW	510.31
InChIKey	IZDHPSYHYBWBOP-SYHBLPAKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	6
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	2
XLogP3	0
XLogP	5.76
logP	5.9347
PSA	71.16
MR	105.329
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.95881
PM7_Total_Energy_ev	-6902.24649
PM7_Electronic_Energy_ev	-54348.21309
PM7_Dipole_Debye	17.70402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.931
PM7_LUMO_Energy_ev	-4.526
PM7_COSMO_Area_square_ang	378.56
PM7_COSMO_Volue_cubic_ang	526.41
PM7_Electron_Affinity_ev	4.526
PM7_Ionization_Energy_ev	12.931
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-8.7285
PM7_Electronigativity_ev	8.7285
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	9.064451189767995
OPENEYE_Name	3-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]propyl-[(3,4-dichlorophenyl)methyl]ammonium
SMILES	c1cc(c(cc1C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Cl)Cl
Canonical_SMILES	Clc1cc(C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1Cl
InChI	1/C18H16Cl2F6N2O2S/c19-15-3-2-11(6-16(15)20)10-27-4-1-5-28-31(29,30)14-8-12(17(21,22)23)7-13(9-14)18(24,25)26/h2-3,6-9,27-28H,1,4-5,10H2/p+1/fC18H17Cl2F6N2O2S/h27H/q+1
InChI_3D	1S/C18H16Cl2F6N2O2S/c19-15-3-2-11(6-16(15)20)10-27-4-1-5-28-31(29,30)14-8-12(17(21,22)23)7-13(9-14)18(24,25)26/h2-3,6-9,27-28H,1,4-5,10H2/p+1
AuxInfo	1/1/N:14,1,2,15,16,6,3,4,5,13,7,8,9,10,11,12,17,18,30,31,23,24,25,26,27,28,19,20,21,22,29/E:(8,9)(12,13)(17,18)(21,22,23,24,25,26)(29,30)/F:m/E:m/CRV:31.6/rA:48nCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSClClHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d6;d3s4;s3d5;d4s5;s2;s6d11;s7;;s14;s14;s8;s9;s13s15;s16;;;s17;s17;s17;s18;s18;s18;s10s20d21d22;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s19;/rC:;-.8675,.4975,0;9.5353,-.5099,0;8.6655,-2.0112,0;7.8002,-.5074,0;.8675,1.5027,0;.8675,.4975,0;9.5368,-1.5099,0;8.6714,-.0061,0;7.7928,-1.5125,0;-.8675,1.5027,0;0,2.0104,0;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;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;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;9.9687,-.2605,0;8.6663,-2.5112,0;7.3683,-.2555,0;1.3012,1.7514,0;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	CHEMBL5195316_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p7.sdf