CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193323_p0 (2535811)

Formula C₂₀H₂₂F₆N₂O₄S

MW 500.46

InChIKey CRUQWIJEGFUJQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 6.0622

PSA 85.04

MR 107.035

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.98621

PM7_Total_Energy_ev -7277.85453

PM7_Electronic_Energy_ev -60103.96449

PM7_Dipole_Debye 5.70197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 396.2

PM7_COSMO_Volue_cubic_ang 545.85

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -5.242

PM7_Electronigativity_ev 5.242

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 3.473901896333755

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

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

Canonical_SMILES COc1cc(CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1OC

InChI 1/C20H22F6N2O4S/c1-31-17-5-4-13(8-18(17)32-2)12-27-6-3-7-28-33(29,30)16-10-14(19(21,22)23)9-15(11-16)20(24,25)26/h4-5,8-11,27-28H,3,6-7,12H2,1-2H3

InChI_3D 1S/C20H22F6N2O4S/c1-31-17-5-4-13(8-18(17)32-2)12-27-6-3-7-28-33(29,30)16-10-14(19(21,22)23)9-15(11-16)20(24,25)26/h4-5,8-11,27-28H,3,6-7,12H2,1-2H3

AuxInfo 1/0/N:13,14,16,1,2,17,18,4,3,5,6,15,7,8,9,12,10,11,19,20,27,28,29,30,31,32,21,22,23,24,25,26,33/E:(10,11)(14,15)(19,20)(21,22,23,24,25,26)(29,30)/CRV:33.6/rA:55nCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d3s5;s3d6;s2;s4d10;d5s6;;;s7;;s16;s16;s8;s9;s15s17;s18;;;s10s13;s11s14;s19;s19;s19;s20;s20;s20;s12s22d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:;-.8675,.4975,0;6.0709,5.5004,0;.8675,1.5027,0;6.9362,3.9964,0;5.2012,3.9989,0;.8675,.4975,0;6.9377,5.0016,0;5.2027,5.0041,0;-.8675,1.5027,0;0,2.0104,0;6.068,3.49,0;-2.3886,3.3732,0;.866,3.5104,0;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;-2.3856,2.3732,0;0,3.0104,0;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,-.5,0;-1.3001,.2469,0;6.0716,6.0004,0;1.3012,1.7514,0;7.3696,3.7471,0;4.7671,3.7508,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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 CHEMBL5193323_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p0.sdf

Formula	C₂₀H₂₂F₆N₂O₄S
MW	500.46
InChIKey	CRUQWIJEGFUJQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	6.0622
PSA	85.04
MR	107.035
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.98621
PM7_Total_Energy_ev	-7277.85453
PM7_Electronic_Energy_ev	-60103.96449
PM7_Dipole_Debye	5.70197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	396.2
PM7_COSMO_Volue_cubic_ang	545.85
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-5.242
PM7_Electronigativity_ev	5.242
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	3.473901896333755
OPENEYE_Name	~{N}-[3-[(3,4-dimethoxyphenyl)methylamino]propyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(c(cc1CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)OC)OC
Canonical_SMILES	COc1cc(CNCCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1OC
InChI	1/C20H22F6N2O4S/c1-31-17-5-4-13(8-18(17)32-2)12-27-6-3-7-28-33(29,30)16-10-14(19(21,22)23)9-15(11-16)20(24,25)26/h4-5,8-11,27-28H,3,6-7,12H2,1-2H3
InChI_3D	1S/C20H22F6N2O4S/c1-31-17-5-4-13(8-18(17)32-2)12-27-6-3-7-28-33(29,30)16-10-14(19(21,22)23)9-15(11-16)20(24,25)26/h4-5,8-11,27-28H,3,6-7,12H2,1-2H3
AuxInfo	1/0/N:13,14,16,1,2,17,18,4,3,5,6,15,7,8,9,12,10,11,19,20,27,28,29,30,31,32,21,22,23,24,25,26,33/E:(10,11)(14,15)(19,20)(21,22,23,24,25,26)(29,30)/CRV:33.6/rA:55nCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d3s5;s3d6;s2;s4d10;d5s6;;;s7;;s16;s16;s8;s9;s15s17;s18;;;s10s13;s11s14;s19;s19;s19;s20;s20;s20;s12s22d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s22;/rC:;-.8675,.4975,0;6.0709,5.5004,0;.8675,1.5027,0;6.9362,3.9964,0;5.2012,3.9989,0;.8675,.4975,0;6.9377,5.0016,0;5.2027,5.0041,0;-.8675,1.5027,0;0,2.0104,0;6.068,3.49,0;-2.3886,3.3732,0;.866,3.5104,0;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;-2.3856,2.3732,0;0,3.0104,0;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,-.5,0;-1.3001,.2469,0;6.0716,6.0004,0;1.3012,1.7514,0;7.3696,3.7471,0;4.7671,3.7508,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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	CHEMBL5193323_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193323_p0.sdf