CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191193_p0 (2533488)

Formula C₁₉H₂₀F₆N₂O₄S

MW 486.44

InChIKey MBGQOACXJPYNNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 3.96

logP 5.6721

PSA 85.04

MR 102.228

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.34828

PM7_Total_Energy_ev -7128.0269

PM7_Electronic_Energy_ev -50205.46231

PM7_Dipole_Debye 2.23338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 458.39

PM7_COSMO_Volue_cubic_ang 511.18

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 6.853

PM7_Global_Hardness_ev 3.4265

PM7_Global_Softness_ev 0.29184298847220197

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -0.856625

PM7_Electrophilicity_ev 3.7620029549102583

OPENEYE_Name ~{N}-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

SMILES c1cc(c(cc1CNCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)OC)OC

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

InChI 1/C19H20F6N2O4S/c1-30-16-4-3-12(7-17(16)31-2)11-26-5-6-27-32(28,29)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h3-4,7-10,26-27H,5-6,11H2,1-2H3

InChI_3D 1S/C19H20F6N2O4S/c1-30-16-4-3-12(7-17(16)31-2)11-26-5-6-27-32(28,29)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h3-4,7-10,26-27H,5-6,11H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,16,17,4,3,5,6,15,7,8,9,12,10,11,18,19,26,27,28,29,30,31,20,21,22,23,24,25,32/E:(9,10)(13,14)(18,19)(20,21,22,23,24,25)(28,29)/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d3s5;s3d6;s2;s4d10;d5s6;;;s7;;s16;s8;s9;s15s16;s17;;;s10s13;s11s14;s18;s18;s18;s19;s19;s19;s12s21d22d23;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;/rC:;-.8675,.4975,0;5.2042,5.0016,0;.8675,1.5027,0;6.0695,3.4977,0;4.3345,3.5002,0;.8675,.4975,0;6.0709,4.5029,0;4.3359,4.5054,0;-.8675,1.5027,0;0,2.0104,0;5.2012,2.9912,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;3.4648,-.0063,0;4.3316,.4925,0;6.937,5.0029,0;3.4714,5.0079,0;2.5981,-.505,0;5.1983,.9912,0;6.1998,1.9898,0;4.1998,1.9927,0;-2.3856,2.3732,0;0,3.0104,0;6.437,5.8689,0;7.437,4.1368,0;7.803,5.5029,0;2.9689,4.1433,0;3.9739,5.8725,0;2.6068,5.5104,0;5.1998,1.9912,0;0,-.5,0;-1.3001,.2469,0;5.2049,5.5016,0;1.3012,1.7514,0;6.5029,3.2483,0;3.9004,3.2521,0;-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;3.7142,-.4396,0;3.2155,.4271,0;4.0822,.9259,0;4.581,.0591,0;2.5974,-1.005,0;5.631,.7406,0;

Duplicates CHEMBL5191193_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p0.sdf

Formula	C₁₉H₂₀F₆N₂O₄S
MW	486.44
InChIKey	MBGQOACXJPYNNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	3.96
logP	5.6721
PSA	85.04
MR	102.228
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.34828
PM7_Total_Energy_ev	-7128.0269
PM7_Electronic_Energy_ev	-50205.46231
PM7_Dipole_Debye	2.23338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	458.39
PM7_COSMO_Volue_cubic_ang	511.18
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	6.853
PM7_Global_Hardness_ev	3.4265
PM7_Global_Softness_ev	0.29184298847220197
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-0.856625
PM7_Electrophilicity_ev	3.7620029549102583
OPENEYE_Name	~{N}-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES	c1cc(c(cc1CNCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)OC)OC
Canonical_SMILES	COc1cc(CNCCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1OC
InChI	1/C19H20F6N2O4S/c1-30-16-4-3-12(7-17(16)31-2)11-26-5-6-27-32(28,29)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h3-4,7-10,26-27H,5-6,11H2,1-2H3
InChI_3D	1S/C19H20F6N2O4S/c1-30-16-4-3-12(7-17(16)31-2)11-26-5-6-27-32(28,29)15-9-13(18(20,21)22)8-14(10-15)19(23,24)25/h3-4,7-10,26-27H,5-6,11H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,16,17,4,3,5,6,15,7,8,9,12,10,11,18,19,26,27,28,29,30,31,20,21,22,23,24,25,32/E:(9,10)(13,14)(18,19)(20,21,22,23,24,25)(28,29)/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d4;d3s5;s3d6;s2;s4d10;d5s6;;;s7;;s16;s8;s9;s15s16;s17;;;s10s13;s11s14;s18;s18;s18;s19;s19;s19;s12s21d22d23;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;/rC:;-.8675,.4975,0;5.2042,5.0016,0;.8675,1.5027,0;6.0695,3.4977,0;4.3345,3.5002,0;.8675,.4975,0;6.0709,4.5029,0;4.3359,4.5054,0;-.8675,1.5027,0;0,2.0104,0;5.2012,2.9912,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;3.4648,-.0063,0;4.3316,.4925,0;6.937,5.0029,0;3.4714,5.0079,0;2.5981,-.505,0;5.1983,.9912,0;6.1998,1.9898,0;4.1998,1.9927,0;-2.3856,2.3732,0;0,3.0104,0;6.437,5.8689,0;7.437,4.1368,0;7.803,5.5029,0;2.9689,4.1433,0;3.9739,5.8725,0;2.6068,5.5104,0;5.1998,1.9912,0;0,-.5,0;-1.3001,.2469,0;5.2049,5.5016,0;1.3012,1.7514,0;6.5029,3.2483,0;3.9004,3.2521,0;-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;3.7142,-.4396,0;3.2155,.4271,0;4.0822,.9259,0;4.581,.0591,0;2.5974,-1.005,0;5.631,.7406,0;
Duplicates	CHEMBL5191193_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191193_p0.sdf