CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192650_p7 (2535063)

Formula C₁₈H₁₈ClF₆N₂O₂S

MW 475.86

InChIKey UIFMTLKYUGOGJK-KZNNQKQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 30

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 1

XLogP3 0

XLogP 5.14

logP 5.2813

PSA 71.16

MR 100.319

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.95088

PM7_Total_Energy_ev -6648.89379

PM7_Electronic_Energy_ev -51682.30798

PM7_Dipole_Debye 16.69356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.047

PM7_LUMO_Energy_ev -4.361

PM7_COSMO_Area_square_ang 364.34

PM7_COSMO_Volue_cubic_ang 502.75

PM7_Electron_Affinity_ev 4.361

PM7_Ionization_Energy_ev 13.047

PM7_Energy_Gap_ev 8.686

PM7_Global_Hardness_ev 4.343

PM7_Global_Softness_ev 0.23025558369790466

PM7_Chemical_Potential_ev -8.704

PM7_Electronigativity_ev 8.704

PM7_Back_Donation_Energy_ev -1.08575

PM7_Electrophilicity_ev 8.722037301404558

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

SMILES c1cc(cc(c1)Cl)C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F

Canonical_SMILES Clc1cccc(c1)C[NH2+]CCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C18H17ClF6N2O2S/c19-15-4-1-3-12(7-15)11-26-5-2-6-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h1,3-4,7-10,26-27H,2,5-6,11H2/p+1/fC18H18ClF6N2O2S/h26H/q+1

InChI_3D 1S/C18H17ClF6N2O2S/c19-15-4-1-3-12(7-15)11-26-5-2-6-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h1,3-4,7-10,26-27H,2,5-6,11H2/p+1

AuxInfo 1/1/N:1,14,2,3,15,16,7,4,5,6,13,8,9,10,12,11,17,18,30,23,24,25,26,27,28,19,20,21,22,29/E:(9,10)(13,14)(17,18)(20,21,22,23,24,25)(28,29)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d4s5;s4d6;d5s6;d3s7;s8;;s14;s14;s9;s10;s13s15;s16;;;s17;s17;s17;s18;s18;s18;s11s20d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;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;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;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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 CHEMBL5192650_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p7.sdf

Formula	C₁₈H₁₈ClF₆N₂O₂S
MW	475.86
InChIKey	UIFMTLKYUGOGJK-KZNNQKQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	30
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	1
XLogP3	0
XLogP	5.14
logP	5.2813
PSA	71.16
MR	100.319
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.95088
PM7_Total_Energy_ev	-6648.89379
PM7_Electronic_Energy_ev	-51682.30798
PM7_Dipole_Debye	16.69356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.047
PM7_LUMO_Energy_ev	-4.361
PM7_COSMO_Area_square_ang	364.34
PM7_COSMO_Volue_cubic_ang	502.75
PM7_Electron_Affinity_ev	4.361
PM7_Ionization_Energy_ev	13.047
PM7_Energy_Gap_ev	8.686
PM7_Global_Hardness_ev	4.343
PM7_Global_Softness_ev	0.23025558369790466
PM7_Chemical_Potential_ev	-8.704
PM7_Electronigativity_ev	8.704
PM7_Back_Donation_Energy_ev	-1.08575
PM7_Electrophilicity_ev	8.722037301404558
OPENEYE_Name	3-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]propyl-[(3-chlorophenyl)methyl]ammonium
SMILES	c1cc(cc(c1)Cl)C[NH2+]CCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
Canonical_SMILES	Clc1cccc(c1)C[NH2+]CCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C18H17ClF6N2O2S/c19-15-4-1-3-12(7-15)11-26-5-2-6-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h1,3-4,7-10,26-27H,2,5-6,11H2/p+1/fC18H18ClF6N2O2S/h26H/q+1
InChI_3D	1S/C18H17ClF6N2O2S/c19-15-4-1-3-12(7-15)11-26-5-2-6-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h1,3-4,7-10,26-27H,2,5-6,11H2/p+1
AuxInfo	1/1/N:1,14,2,3,15,16,7,4,5,6,13,8,9,10,12,11,17,18,30,23,24,25,26,27,28,19,20,21,22,29/E:(9,10)(13,14)(17,18)(20,21,22,23,24,25)(28,29)/F:m/E:m/CRV:30.6/rA:48nCCCCCCCCCCCCCCCCCCN+NOOFFFFFFSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d4s5;s4d6;d5s6;d3s7;s8;;s14;s14;s9;s10;s13s15;s16;;;s17;s17;s17;s18;s18;s18;s11s20d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;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;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;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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	CHEMBL5192650_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p7.sdf