CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192650_p0 (2535062)

Formula C₁₈H₁₇ClF₆N₂O₂S

MW 474.86

InChIKey UIFMTLKYUGOGJK-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 -355.0769

PM7_Total_Energy_ev -6641.82951

PM7_Electronic_Energy_ev -51275.00923

PM7_Dipole_Debye 6.37899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -1.401

PM7_COSMO_Area_square_ang 363.73

PM7_COSMO_Volue_cubic_ang 498.72

PM7_Electron_Affinity_ev 1.401

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -5.5175

PM7_Electronigativity_ev 5.5175

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 3.697656534677517

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

SMILES c1cc(cc(c1)Cl)CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F

Canonical_SMILES Clc1cccc(c1)CNCCCNS(=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

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

AuxInfo 1/0/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)/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOFFFFFFSClHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.0709,5.5004,0;6.9362,3.9964,0;5.2012,3.9989,0;.8675,1.5027,0;.8675,.4975,0;6.9377,5.0016,0;5.2027,5.0041,0;6.068,3.49,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;3.4648,-.0063,0;5.1983,.9912,0;7.8037,5.5016,0;4.3381,5.5066,0;2.5981,-.505,0;6.0651,1.49,0;7.0665,2.4885,0;5.0665,2.4914,0;7.3037,6.3676,0;8.3037,4.6356,0;8.6697,6.0016,0;3.8356,4.6421,0;4.8406,6.3712,0;3.4736,6.0091,0;6.0665,2.49,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.0716,6.0004,0;7.3696,3.7471,0;4.7671,3.7508,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.0822,.9259,0;4.581,.0591,0;3.7142,-.4396,0;3.2155,.4271,0;4.949,1.4246,0;5.4477,.5578,0;2.5974,-1.005,0;6.4977,1.2393,0;

Duplicates CHEMBL5192650_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p0.sdf

Formula	C₁₈H₁₇ClF₆N₂O₂S
MW	474.86
InChIKey	UIFMTLKYUGOGJK-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	-355.0769
PM7_Total_Energy_ev	-6641.82951
PM7_Electronic_Energy_ev	-51275.00923
PM7_Dipole_Debye	6.37899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-1.401
PM7_COSMO_Area_square_ang	363.73
PM7_COSMO_Volue_cubic_ang	498.72
PM7_Electron_Affinity_ev	1.401
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-5.5175
PM7_Electronigativity_ev	5.5175
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	3.697656534677517
OPENEYE_Name	~{N}-[3-[(3-chlorophenyl)methylamino]propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
Canonical_SMILES	Clc1cccc(c1)CNCCCNS(=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
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
AuxInfo	1/0/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)/CRV:30.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOFFFFFFSClHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.0709,5.5004,0;6.9362,3.9964,0;5.2012,3.9989,0;.8675,1.5027,0;.8675,.4975,0;6.9377,5.0016,0;5.2027,5.0041,0;6.068,3.49,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;3.4648,-.0063,0;5.1983,.9912,0;7.8037,5.5016,0;4.3381,5.5066,0;2.5981,-.505,0;6.0651,1.49,0;7.0665,2.4885,0;5.0665,2.4914,0;7.3037,6.3676,0;8.3037,4.6356,0;8.6697,6.0016,0;3.8356,4.6421,0;4.8406,6.3712,0;3.4736,6.0091,0;6.0665,2.49,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.0716,6.0004,0;7.3696,3.7471,0;4.7671,3.7508,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.0822,.9259,0;4.581,.0591,0;3.7142,-.4396,0;3.2155,.4271,0;4.949,1.4246,0;5.4477,.5578,0;2.5974,-1.005,0;6.4977,1.2393,0;
Duplicates	CHEMBL5192650_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192650_p0.sdf