CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195316_p0 (2538016)

Formula C₁₈H₁₆Cl₂F₆N₂O₂S

MW 509.3

InChIKey IZDHPSYHYBWBOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

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 2

XLogP3 0

XLogP 5.76

logP 7.3518

PSA 66.58

MR 104.071

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.82771

PM7_Total_Energy_ev -6895.26757

PM7_Electronic_Energy_ev -53802.32695

PM7_Dipole_Debye 7.10428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 380.42

PM7_COSMO_Volue_cubic_ang 519.14

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -5.596

PM7_Electronigativity_ev 5.596

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 3.808710289467283

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

SMILES c1cc(c(cc1CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Cl)Cl

Canonical_SMILES Clc1cc(CNCCCNS(=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

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

AuxInfo 1/0/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)/CRV:31.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOFFFFFFSClClHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;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;-.8675,1.5027,0;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;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;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 CHEMBL5195316_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p0.sdf

Formula	C₁₈H₁₆Cl₂F₆N₂O₂S
MW	509.3
InChIKey	IZDHPSYHYBWBOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
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	2
XLogP3	0
XLogP	5.76
logP	7.3518
PSA	66.58
MR	104.071
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.82771
PM7_Total_Energy_ev	-6895.26757
PM7_Electronic_Energy_ev	-53802.32695
PM7_Dipole_Debye	7.10428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	380.42
PM7_COSMO_Volue_cubic_ang	519.14
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-5.596
PM7_Electronigativity_ev	5.596
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	3.808710289467283
OPENEYE_Name	~{N}-[3-[(3,4-dichlorophenyl)methylamino]propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(c(cc1CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)Cl)Cl
Canonical_SMILES	Clc1cc(CNCCCNS(=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
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
AuxInfo	1/0/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)/CRV:31.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOFFFFFFSClClHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;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;-.8675,1.5027,0;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;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;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	CHEMBL5195316_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195316_p0.sdf