CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194435_p0 (2537043)

Formula C₁₈H₁₇ClF₆N₂O₂S

MW 474.86

InChIKey QAPFFPVCKBFNSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 6.6984

PSA 66.58

MR 99.0614

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.99768

PM7_Total_Energy_ev -6641.82944

PM7_Electronic_Energy_ev -51240.92715

PM7_Dipole_Debye 6.86393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 364.53

PM7_COSMO_Volue_cubic_ang 498.88

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -5.477

PM7_Electronigativity_ev 5.477

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 3.6824857598821508

OPENEYE_Name ~{N}-[3-[(4-chlorophenyl)methylamino]propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

SMILES c1cc(ccc1CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)CNCCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C18H17ClF6N2O2S/c19-15-4-2-12(3-5-15)11-26-6-1-7-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2

InChI_3D 1S/C18H17ClF6N2O2S/c19-15-4-2-12(3-5-15)11-26-6-1-7-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2

AuxInfo 1/0/N:14,1,2,3,4,15,16,5,6,7,13,8,9,10,12,11,17,18,30,23,24,25,26,27,28,19,20,21,22,29/E:(2,3)(4,5)(9,10)(13,14)(17,18)(20,21,22,23,24,25)(28,29)/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOFFFFFFSClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.9372,-1.9948,0;6.0696,-3.4974,0;5.2021,-1.9949,0;;6.9401,-2.9948,0;6.0726,-1.4923,0;5.1962,-3,0;0,2.0104,0;0,-1,0;1.7321,-3,0;.866,-2.5,0;2.5981,-3.5,0;7.8069,-3.4936,0;6.0741,-.4923,0;0,-2,0;3.4641,-4,0;4.8301,-4.366,0;3.8301,-2.634,0;8.3056,-2.6268,0;7.3081,-4.3603,0;8.6736,-3.9923,0;5.0741,-.4908,0;7.0741,-.4937,0;6.0755,.5077,0;4.3301,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3702,-1.7448,0;6.0711,-3.9974,0;4.7698,-1.7436,0;.5,-1,0;-.5,-1,0;1.9821,-2.567,0;1.4821,-3.433,0;.616,-2.933,0;1.116,-2.067,0;2.8481,-3.067,0;2.3481,-3.933,0;-.433,-2.25,0;3.4641,-4.5,0;

Duplicates CHEMBL5194435_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194435_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194435_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194435_p0.sdf

Formula	C₁₈H₁₇ClF₆N₂O₂S
MW	474.86
InChIKey	QAPFFPVCKBFNSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	6.6984
PSA	66.58
MR	99.0614
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.99768
PM7_Total_Energy_ev	-6641.82944
PM7_Electronic_Energy_ev	-51240.92715
PM7_Dipole_Debye	6.86393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	364.53
PM7_COSMO_Volue_cubic_ang	498.88
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-5.477
PM7_Electronigativity_ev	5.477
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	3.6824857598821508
OPENEYE_Name	~{N}-[3-[(4-chlorophenyl)methylamino]propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(ccc1CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)CNCCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C18H17ClF6N2O2S/c19-15-4-2-12(3-5-15)11-26-6-1-7-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2
InChI_3D	1S/C18H17ClF6N2O2S/c19-15-4-2-12(3-5-15)11-26-6-1-7-27-30(28,29)16-9-13(17(20,21)22)8-14(10-16)18(23,24)25/h2-5,8-10,26-27H,1,6-7,11H2
AuxInfo	1/0/N:14,1,2,3,4,15,16,5,6,7,13,8,9,10,12,11,17,18,30,23,24,25,26,27,28,19,20,21,22,29/E:(2,3)(4,5)(9,10)(13,14)(17,18)(20,21,22,23,24,25)(28,29)/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOFFFFFFSClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.9372,-1.9948,0;6.0696,-3.4974,0;5.2021,-1.9949,0;;6.9401,-2.9948,0;6.0726,-1.4923,0;5.1962,-3,0;0,2.0104,0;0,-1,0;1.7321,-3,0;.866,-2.5,0;2.5981,-3.5,0;7.8069,-3.4936,0;6.0741,-.4923,0;0,-2,0;3.4641,-4,0;4.8301,-4.366,0;3.8301,-2.634,0;8.3056,-2.6268,0;7.3081,-4.3603,0;8.6736,-3.9923,0;5.0741,-.4908,0;7.0741,-.4937,0;6.0755,.5077,0;4.3301,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.3702,-1.7448,0;6.0711,-3.9974,0;4.7698,-1.7436,0;.5,-1,0;-.5,-1,0;1.9821,-2.567,0;1.4821,-3.433,0;.616,-2.933,0;1.116,-2.067,0;2.8481,-3.067,0;2.3481,-3.933,0;-.433,-2.25,0;3.4641,-4.5,0;
Duplicates	CHEMBL5194435_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194435_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194435_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194435_p0.sdf